(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C42H63N7O10 — CID 59091328

About (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 59091328) has the molecular formula C42H63N7O10 and a molecular weight of 826.00 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 59091328
• Molecular Formula: C42H63N7O10
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.46
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)c1ccncc1)NC(=O)C[C@H](C)C1CCCCC1)C(C)O
• InChI: InChI=1S/C42H63N7O10/c1-4-19-44-40(57)37(27(3)50)47-39(56)33-14-10-23-49(33)42(59)31(25-36(53)54)46-38(55)32-13-8-9-22-48(32)41(58)30(15-16-34(51)29-17-20-43-21-18-29)45-35(52)24-26(2)28-11-6-5-7-12-28/h17-18,20-21,26-28,30-33,37,50H,4-16,19,22-25H2,1-3H3,(H,44,57)(H,45,52)(H,46,55)(H,47,56)(H,53,54)/t26-,27?,30-,31-,32-,33-,37-/m0/s1
• InChIKey: IMFIFTXOPSQXLQ-NTSIDPFLSA-N
• XLogP: 1.86
• TPSA: 244.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.00
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 59091328) is (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)c1ccncc1)NC(=O)C[C@H](C)C1CCCCC1)C(C)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is IMFIFTXOPSQXLQ-NTSIDPFLSA-N. The full InChI is InChI=1S/C42H63N7O10/c1-4-19-44-40(57)37(27(3)50)47-39(56)33-14-10-23-49(33)42(59)31(25-36(53)54)46-38(55)32-13-8-9-22-48(32)41(58)30(15-16-34(51)29-17-20-43-21-18-29)45-35(52)24-26(2)28-11-6-5-7-12-28/h17-18,20-21,26-28,30-33,37,50H,4-16,19,22-25H2,1-3H3,(H,44,57)(H,45,52)(H,46,55)(H,47,56)(H,53,54)/t26-,27?,30-,31-,32-,33-,37-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 826.00 g/mol, XLogP of 1.86, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59091328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).