1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid

2.1.2 InChI

InChI=1S/C30H49N9O10S/c1-15(35-25(44)19(31)10-12-50-3)24(43)39-23(16(2)41)28(47)37-21(13-17-6-8-18(42)9-7-17)27(46)36-20(5-4-11-34-30(32)33)26(45)38-22(14-40)29(48)49/h6-9,15-16,19-23,40-42H,4-5,10-14,31H2,1-3H3,(H,35,44)(H,36,46)(H,37,47)(H,38,45)(H,39,43)(H,48,49)(H4,32,33,34)/t15-,16+,19-,20-,21-,22-,23-/m0/s1

2.1.3 InChI Key

DRYGYHITZUXESB-DOZDZGCYSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O)NC(=O)C(C)NC(=O)C(CCSC)N)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)N)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. G-csf, N-met-ala(1)-thr(3)-tyr(4)-arg(5)-ser(17)-

2. G-csf, N-methionyl-alanyl(1)-threonyl(3)-tyrosyl(4)-arginyl(5)-seryl(17)-

3. Granulocyte-colony-stimulating Factor, N-met-ala(1)-thr(3)-tyr(4)-arg(5)-ser(17)-

4. Kw 2228

5. Kw-2228

6. N-l-methionyl-1-l-alanine-3-l-threonine-4-l-tyrosine-5-l-arginine-17-l-serine-csf

2.3 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₉N₉O₁₀S
Molecular Weight	727.8 g/mol
XLogP3	-5.3
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	22
Exact Mass	727.33230997 g/mol
Monoisotopic Mass	727.33230997 g/mol
Topological Polar Surface Area	359 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1170
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

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