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

C38H57N7O5 — CID 59336818

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

(2R)-N-[(2R)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 59336818) has the molecular formula C38H57N7O5 and a molecular weight of 691.92 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-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)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 59336818
• Molecular Formula: C38H57N7O5
• Molecular Weight: 691.92 g/mol
• Exact Mass: 691.44
• IUPAC Name: (2R)-N-[(2R)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CNCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(N)(C(C)=O)CC1
• InChI: InChI=1S/C38H57N7O5/c1-26(2)23-32(35(48)42-31(17-11-12-20-41-4)37(50)45-21-18-38(40,19-22-45)27(3)46)44-36(49)33(25-29-15-9-6-10-16-29)43-34(47)30(39)24-28-13-7-5-8-14-28/h5-10,13-16,26,30-33,41H,11-12,17-25,39-40H2,1-4H3,(H,42,48)(H,43,47)(H,44,49)/t30-,31-,32-,33-/m1/s1
• InChIKey: YDNQOZVXASLUEN-XEXPGFJZSA-N
• XLogP: 1.60
• TPSA: 188.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.92
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	6
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)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-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)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 59336818) is (2R)-N-[(2R)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-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)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-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)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CNCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(N)(C(C)=O)CC1.

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

The InChIKey is YDNQOZVXASLUEN-XEXPGFJZSA-N. The full InChI is InChI=1S/C38H57N7O5/c1-26(2)23-32(35(48)42-31(17-11-12-20-41-4)37(50)45-21-18-38(40,19-22-45)27(3)46)44-36(49)33(25-29-15-9-6-10-16-29)43-34(47)30(39)24-28-13-7-5-8-14-28/h5-10,13-16,26,30-33,41H,11-12,17-25,39-40H2,1-4H3,(H,42,48)(H,43,47)(H,44,49)/t30-,31-,32-,33-/m1/s1.

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

(2R)-N-[(2R)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 691.92 g/mol, XLogP of 1.60, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-(4-acetyl-4-aminopiperidin-1-yl)-6-(methylamino)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 59336818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).