(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid

C38H42N4O8 — CID 157157527

About (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid

(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid (PubChem CID 157157527) has the molecular formula C38H42N4O8 and a molecular weight of 682.77 g/mol. Its IUPAC name is (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid
• PubChem CID: 157157527
• Molecular Formula: C38H42N4O8
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.30
• IUPAC Name: (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid
• SMILES: Cc1c(CC(=O)c2ccc(CN[C@H](CCO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CC[C@H](CCO)C(=O)O)cn2)c1C
• InChI: InChI=1S/C38H42N4O8/c1-23-28(19-35(45)32-13-11-26(21-39-32)22-41-34(16-18-44)38(49)50)5-3-6-29(23)30-7-4-8-31(24(30)2)42-36(46)33-14-10-25(20-40-33)9-12-27(15-17-43)37(47)48/h3-8,10-11,13-14,20-21,27,34,41,43-44H,9,12,15-19,22H2,1-2H3,(H,42,46)(H,47,48)(H,49,50)/t27-,34-/m1/s1
• InChIKey: ALZJEOXAASXPFG-QRRWFCJLSA-N
• XLogP: 4.38
• TPSA: 199.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid?

The IUPAC name of (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid (CID 157157527) is (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid.

What is the SMILES notation for (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid?

The canonical SMILES for (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid is Cc1c(CC(=O)c2ccc(CN[C@H](CCO)C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CC[C@H](CCO)C(=O)O)cn2)c1C.

What is the InChIKey of (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid?

The InChIKey is ALZJEOXAASXPFG-QRRWFCJLSA-N. The full InChI is InChI=1S/C38H42N4O8/c1-23-28(19-35(45)32-13-11-26(21-39-32)22-41-34(16-18-44)38(49)50)5-3-6-29(23)30-7-4-8-31(24(30)2)42-36(46)33-14-10-25(20-40-33)9-12-27(15-17-43)37(47)48/h3-8,10-11,13-14,20-21,27,34,41,43-44H,9,12,15-19,22H2,1-2H3,(H,42,46)(H,47,48)(H,49,50)/t27-,34-/m1/s1.

What are the key properties of (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid?

(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid has a molecular weight of 682.77 g/mol, XLogP of 4.38, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid is sourced from PubChem (CID 157157527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).