(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C42H48N6O8 — CID 139375165

IUPAC(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CNC[C@@H](O)CC(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNC[C@@H](O)CC(=O)O)cn2)c1C
InChIInChI=1S/C42H48N6O8/c1-23-31(5-3-7-35(23)47-41(55)37-15-33(25-9-10-25)27(19-45-37)17-43-21-29(49)13-39(51)52)32-6-4-8-36(24(32)2)48-42(56)38-16-34(26-11-12-26)28(20-46-38)18-44-22-30(50)14-40(53)54/h3-8,15-16,19-20,25-26,29-30,43-44,49-50H,9-14,17-18,21-22H2,1-2H3,(H,47,55)(H,48,56)(H,51,52)(H,53,54)/t29-,30-/m0/s1
InChIKeyNOVFYQKDLYIOMO-KYJUHHDHSA-N
MW764.88 g/mol
LogP4.87
Rot. Bonds19

About (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 139375165) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID139375165
Molecular FormulaC42H48N6O8
Molecular Weight764.88 g/mol
Exact Mass764.35
IUPAC Name(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCc1c(NC(=O)c2cc(C3CC3)c(CNC[C@@H](O)CC(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNC[C@@H](O)CC(=O)O)cn2)c1C
InChIInChI=1S/C42H48N6O8/c1-23-31(5-3-7-35(23)47-41(55)37-15-33(25-9-10-25)27(19-45-37)17-43-21-29(49)13-39(51)52)32-6-4-8-36(24(32)2)48-42(56)38-16-34(26-11-12-26)28(20-46-38)18-44-22-30(50)14-40(53)54/h3-8,15-16,19-20,25-26,29-30,43-44,49-50H,9-14,17-18,21-22H2,1-2H3,(H,47,55)(H,48,56)(H,51,52)(H,53,54)/t29-,30-/m0/s1
InChIKeyNOVFYQKDLYIOMO-KYJUHHDHSA-N
XLogP4.87
TPSA223.10 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 54.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 139375165) is (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is Cc1c(NC(=O)c2cc(C3CC3)c(CNC[C@@H](O)CC(=O)O)cn2)cccc1-c1cccc(NC(=O)c2cc(C3CC3)c(CNC[C@@H](O)CC(=O)O)cn2)c1C.
What is the InChIKey of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is NOVFYQKDLYIOMO-KYJUHHDHSA-N. The full InChI is InChI=1S/C42H48N6O8/c1-23-31(5-3-7-35(23)47-41(55)37-15-33(25-9-10-25)27(19-45-37)17-43-21-29(49)13-39(51)52)32-6-4-8-36(24(32)2)48-42(56)38-16-34(26-11-12-26)28(20-46-38)18-44-22-30(50)14-40(53)54/h3-8,15-16,19-20,25-26,29-30,43-44,49-50H,9-14,17-18,21-22H2,1-2H3,(H,47,55)(H,48,56)(H,51,52)(H,53,54)/t29-,30-/m0/s1.
What are the key properties of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 764.88 g/mol, XLogP of 4.87, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 139375165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).