(2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C24H41N7O6 — CID 101021354

About (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 101021354) has the molecular formula C24H41N7O6 and a molecular weight of 523.64 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 101021354
• Molecular Formula: C24H41N7O6
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.31
• IUPAC Name: (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C24H41N7O6/c1-14(21(34)29-17(20(26)33)8-4-5-11-25)28-22(35)18-9-6-12-30(18)24(37)19-10-7-13-31(19)23(36)15(2)27-16(3)32/h14-15,17-19H,4-13,25H2,1-3H3,(H2,26,33)(H,27,32)(H,28,35)(H,29,34)/t14-,15-,17-,18-,19-/m0/s1
• InChIKey: IAORUJAQHFSLKX-FQQAFBJJSA-N
• XLogP: -1.90
• TPSA: 197.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	5
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)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 101021354) is (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is IAORUJAQHFSLKX-FQQAFBJJSA-N. The full InChI is InChI=1S/C24H41N7O6/c1-14(21(34)29-17(20(26)33)8-4-5-11-25)28-22(35)18-9-6-12-30(18)24(37)19-10-7-13-31(19)23(36)15(2)27-16(3)32/h14-15,17-19H,4-13,25H2,1-3H3,(H2,26,33)(H,27,32)(H,28,35)(H,29,34)/t14-,15-,17-,18-,19-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of -1.90, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101021354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).