(2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

C38H55N7O5 — CID 161218339

About (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

(2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (PubChem CID 161218339) has the molecular formula C38H55N7O5 and a molecular weight of 689.90 g/mol. Its IUPAC name is (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• PubChem CID: 161218339
• Molecular Formula: C38H55N7O5
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.43
• IUPAC Name: (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• SMILES: CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)CNC(=O)N2
• InChI: InChI=1S/C38H55N7O5/c1-26(2)21-29(34(47)42-31(15-9-10-18-39)36(49)45-19-16-38(17-20-45)25-41-37(50)44-38)24-33(46)32(23-28-13-7-4-8-14-28)43-35(48)30(40)22-27-11-5-3-6-12-27/h3-8,11-14,26,29-32H,9-10,15-25,39-40H2,1-2H3,(H,42,47)(H,43,48)(H2,41,44,50)/t29-,30+,31+,32+/m0/s1
• InChIKey: JNDQZDOGOHXFER-SYEZAVJTSA-N
• XLogP: 2.19
• TPSA: 188.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The IUPAC name of (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (CID 161218339) is (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)CNC(=O)N2.

What is the InChIKey of (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The InChIKey is JNDQZDOGOHXFER-SYEZAVJTSA-N. The full InChI is InChI=1S/C38H55N7O5/c1-26(2)21-29(34(47)42-31(15-9-10-18-39)36(49)45-19-16-38(17-20-45)25-41-37(50)44-38)24-33(46)32(23-28-13-7-4-8-14-28)43-35(48)30(40)22-27-11-5-3-6-12-27/h3-8,11-14,26,29-32H,9-10,15-25,39-40H2,1-2H3,(H,42,47)(H,43,48)(H2,41,44,50)/t29-,30+,31+,32+/m0/s1.

What are the key properties of (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

(2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide has a molecular weight of 689.90 g/mol, XLogP of 2.19, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(2R)-6-amino-1-oxo-1-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)hexan-2-yl]-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 161218339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).