(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide

C40H67N7O7 — CID 166738715

About (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide

(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide (PubChem CID 166738715) has the molecular formula C40H67N7O7 and a molecular weight of 758.02 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide
• PubChem CID: 166738715
• Molecular Formula: C40H67N7O7
• Molecular Weight: 758.02 g/mol
• Exact Mass: 757.51
• IUPAC Name: (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide
• SMILES: CCN(CCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C
• InChI: InChI=1S/C40H67N7O7/c1-7-47(27(4)5)21-15-14-20-31(38(52)46-34(25-48)36(41)50)44-40(54)33(24-30-18-12-9-13-19-30)45-37(51)28(6)42-39(53)32(43-35(49)22-26(2)3)23-29-16-10-8-11-17-29/h8,10-11,16-17,26-28,30-34,48H,7,9,12-15,18-25H2,1-6H3,(H2,41,50)(H,42,53)(H,43,49)(H,44,54)(H,45,51)(H,46,52)/t28-,31-,32-,33-,34-/m0/s1
• InChIKey: ZKHVAARLKDMOIH-KMACTHOASA-N
• XLogP: 2.07
• TPSA: 212.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.02
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide (CID 166738715) is (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide is CCN(CCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide?

The InChIKey is ZKHVAARLKDMOIH-KMACTHOASA-N. The full InChI is InChI=1S/C40H67N7O7/c1-7-47(27(4)5)21-15-14-20-31(38(52)46-34(25-48)36(41)50)44-40(54)33(24-30-18-12-9-13-19-30)45-37(51)28(6)42-39(53)32(43-35(49)22-26(2)3)23-29-16-10-8-11-17-29/h8,10-11,16-17,26-28,30-34,48H,7,9,12-15,18-25H2,1-6H3,(H2,41,50)(H,42,53)(H,43,49)(H,44,54)(H,45,51)(H,46,52)/t28-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide?

(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide has a molecular weight of 758.02 g/mol, XLogP of 2.07, 24 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[ethyl(propan-2-yl)amino]hexanamide is sourced from PubChem (CID 166738715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).