1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide

2.1.2 InChI

InChI=1S/C29H30N2O7S2/c1-38-22-9-5-11-24(17-22)40(36,37)31(18-23-10-6-14-39-23)19-28(34)25(15-20-7-3-2-4-8-20)30-29(35)21-12-13-26(32)27(33)16-21/h2-14,16-17,25,28,32-34H,15,18-19H2,1H3,(H,30,35)/t25-,28+/m0/s1

2.1.3 InChI Key

VEWOLYUNGFMYJI-LBNVMWSVSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC=C1)S(=O)(=O)N(CC2=CC=CS2)CC(C(CC3=CC=CC=C3)NC(=O)C4=CC(=C(C=C4)O)O)O

2.1.5 Isomeric SMILES

COC1=CC(=CC=C1)S(=O)(=O)N(CC2=CC=CS2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC(=C(C=C4)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl472844

2. 2qi1

3. Inv1-kk81( Mit1-kk81)

4. Bdbm50479702

5. Q27463620

6. Mz4

7. N-[(1s,2r)-1-benzyl-2-hydroxy-3-[(3-methoxyphenyl)sulfonyl-(2-thienylmethyl)amino]propyl]-3,4-dihydroxy-benzamide

8. N-[(1s,2r)-1-benzyl-2-hydroxy-3-{[(3-methoxyphenyl)sulfonyl](thiophen-2-ylmethyl)amino}propyl]-3,4-dihydroxybenzamide

2.3 Create Date

2007-03-07

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₀N₂O₇S₂
Molecular Weight	582.7 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Exact Mass	582.14944365 g/mol
Monoisotopic Mass	582.14944365 g/mol
Topological Polar Surface Area	173 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	895
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

MZ4

MZ4

ACCESS ALL DATA

Browse all information

CHEMISTRY

Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

$ API Reference Price

DEVELOPMENTS

1 Drugs in Development

Filters