(2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C36H55N7O6S — CID 146509793

About (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 146509793) has the molecular formula C36H55N7O6S and a molecular weight of 713.95 g/mol. Its IUPAC name is (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 146509793
• Molecular Formula: C36H55N7O6S
• Molecular Weight: 713.95 g/mol
• Exact Mass: 713.39
• IUPAC Name: (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C36H55N7O6S/c1-26(2)23-31(34(45)39-30(17-11-6-12-18-37)36(47)42-19-21-43(22-20-42)50(3,48)49)41-35(46)32(25-28-15-9-5-10-16-28)40-33(44)29(38)24-27-13-7-4-8-14-27/h4-5,7-10,13-16,26,29-32H,6,11-12,17-25,37-38H2,1-3H3,(H,39,45)(H,40,44)(H,41,46)/t29-,30-,31-,32-/m1/s1
• InChIKey: RQEQCYKBJSTOIQ-SEVDZJIVSA-N
• XLogP: 0.92
• TPSA: 197.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.95
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
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 (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 146509793) is (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-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)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is RQEQCYKBJSTOIQ-SEVDZJIVSA-N. The full InChI is InChI=1S/C36H55N7O6S/c1-26(2)23-31(34(45)39-30(17-11-6-12-18-37)36(47)42-19-21-43(22-20-42)50(3,48)49)41-35(46)32(25-28-15-9-5-10-16-28)40-33(44)29(38)24-27-13-7-4-8-14-27/h4-5,7-10,13-16,26,29-32H,6,11-12,17-25,37-38H2,1-3H3,(H,39,45)(H,40,44)(H,41,46)/t29-,30-,31-,32-/m1/s1.

What are the key properties of (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 713.95 g/mol, XLogP of 0.92, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-7-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 146509793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).