(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide

C43H67N7O8S — CID 59091365

About (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide

(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide (PubChem CID 59091365) has the molecular formula C43H67N7O8S and a molecular weight of 842.12 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide
• PubChem CID: 59091365
• Molecular Formula: C43H67N7O8S
• Molecular Weight: 842.12 g/mol
• Exact Mass: 841.48
• IUPAC Name: (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide
• SMILES: CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)c1ccncc1)NC(=O)C[C@H](C)C1CCCCC1)C(C)O
• InChI: InChI=1S/C43H67N7O8S/c1-5-21-45-41(56)38(29(3)51)48-40(55)35-15-11-25-50(35)43(58)33(20-26-59-4)47-39(54)34-14-9-10-24-49(34)42(57)32(16-17-36(52)31-18-22-44-23-19-31)46-37(53)27-28(2)30-12-7-6-8-13-30/h18-19,22-23,28-30,32-35,38,51H,5-17,20-21,24-27H2,1-4H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)/t28-,29?,32-,33-,34-,35-,38-/m0/s1
• InChIKey: FNZMRCYLWCFDOW-FKLRZDHASA-N
• XLogP: 3.14
• TPSA: 207.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.12
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide (CID 59091365) is (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide is CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)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 (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide?

The InChIKey is FNZMRCYLWCFDOW-FKLRZDHASA-N. The full InChI is InChI=1S/C43H67N7O8S/c1-5-21-45-41(56)38(29(3)51)48-40(55)35-15-11-25-50(35)43(58)33(20-26-59-4)47-39(54)34-14-9-10-24-49(34)42(57)32(16-17-36(52)31-18-22-44-23-19-31)46-37(53)27-28(2)30-12-7-6-8-13-30/h18-19,22-23,28-30,32-35,38,51H,5-17,20-21,24-27H2,1-4H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)/t28-,29?,32-,33-,34-,35-,38-/m0/s1.

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

(2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide has a molecular weight of 842.12 g/mol, XLogP of 3.14, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(3S)-3-cyclohexylbutanoyl]amino]-5-oxo-5-pyridin-4-ylpentanoyl]-N-[(2S)-1-[(2S)-2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 59091365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).