(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide

C25H40N6O5 — CID 162659747

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 162659747) has the molecular formula C25H40N6O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 162659747
• Molecular Formula: C25H40N6O5
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.31
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C25H40N6O5/c26-13-3-1-6-19(23(28)34)29-24(35)20(7-2-4-14-27)30-25(36)21-8-5-15-31(21)22(33)16-17-9-11-18(32)12-10-17/h9-12,19-21,32H,1-8,13-16,26-27H2,(H2,28,34)(H,29,35)(H,30,36)/t19-,20-,21-/m0/s1
• InChIKey: YATDNVFIQJDCRK-ACRUOGEOSA-N
• XLogP: -0.36
• TPSA: 193.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	-0.36
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)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide (CID 162659747) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is YATDNVFIQJDCRK-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H40N6O5/c26-13-3-1-6-19(23(28)34)29-24(35)20(7-2-4-14-27)30-25(36)21-8-5-15-31(21)22(33)16-17-9-11-18(32)12-10-17/h9-12,19-21,32H,1-8,13-16,26-27H2,(H2,28,34)(H,29,35)(H,30,36)/t19-,20-,21-/m0/s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 504.63 g/mol, XLogP of -0.36, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162659747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).