HMCLAGFKTYIJCB-YHJOQWEYSA-N

1 2D Structure

HMCLAGFKTYIJCB-YHJOQWEYSA-N

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea

2.1.2 InChI

InChI=1S/C36H39F3N4O4/c1-23-19-43(24(2)22-44)34(45)18-27-17-29(40-35(46)41-31-10-6-8-26-7-4-5-9-30(26)31)15-16-32(27)47-33(23)21-42(3)20-25-11-13-28(14-12-25)36(37,38)39/h4-17,23-24,33,44H,18-22H2,1-3H3,(H2,40,41,46)/t23-,24-,33+/m0/s1

2.1.3 InChI Key

HMCLAGFKTYIJCB-YHJOQWEYSA-N

2.1.4 Canonical SMILES

CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)OC1CN(C)CC5=CC=C(C=C5)C(F)(F)F)C(C)CO

2.1.5 Isomeric SMILES

C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl2131388

2. Chebi:127180

3. Brd-k27064849-001-01-3

4. Q27219525

2.3 Create Date

2009-12-18

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₃₉F₃N₄O₄
Molecular Weight	648.7 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	648.29234022 g/mol
Monoisotopic Mass	648.29234022 g/mol
Topological Polar Surface Area	94.1 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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HMCLAGFKTYIJCB-YHJOQWEYSA-N

Chemistry

10 End Use API

91 Related Intermediates

Manufacturers/Suppliers

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