(2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C37H54N8O6 — CID 155783385

About (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 155783385) has the molecular formula C37H54N8O6 and a molecular weight of 706.89 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 155783385
• Molecular Formula: C37H54N8O6
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.42
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CNC(=O)C(=O)N1CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1
• InChI: InChI=1S/C37H54N8O6/c1-25(2)22-30(33(47)41-29(16-10-11-17-38)36(50)44-18-20-45(21-19-44)37(51)35(49)40-3)43-34(48)31(24-27-14-8-5-9-15-27)42-32(46)28(39)23-26-12-6-4-7-13-26/h4-9,12-15,25,28-31H,10-11,16-24,38-39H2,1-3H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t28-,29-,30-,31-/m1/s1
• InChIKey: CDUIXTPBGGFVKT-OMRVPHBLSA-N
• XLogP: -0.15
• TPSA: 209.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 155783385) is (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CNC(=O)C(=O)N1CCN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is CDUIXTPBGGFVKT-OMRVPHBLSA-N. The full InChI is InChI=1S/C37H54N8O6/c1-25(2)22-30(33(47)41-29(16-10-11-17-38)36(50)44-18-20-45(21-19-44)37(51)35(49)40-3)43-34(48)31(24-27-14-8-5-9-15-27)42-32(46)28(39)23-26-12-6-4-7-13-26/h4-9,12-15,25,28-31H,10-11,16-24,38-39H2,1-3H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t28-,29-,30-,31-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 706.89 g/mol, XLogP of -0.15, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-[4-[2-(methylamino)-2-oxoacetyl]piperazin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 155783385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).