(2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide

C30H44N8O4 — CID 163906831

About (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide

(2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide (PubChem CID 163906831) has the molecular formula C30H44N8O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide
• PubChem CID: 163906831
• Molecular Formula: C30H44N8O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.35
• IUPAC Name: (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)c1ccccc1)Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C30H44N8O4/c31-16-8-7-14-24(27(33)40)38-28(41)22(18-20-10-3-1-4-11-20)19-25(39)23(15-9-17-36-30(34)35)37-29(42)26(32)21-12-5-2-6-13-21/h1-6,10-13,22-24,26H,7-9,14-19,31-32H2,(H2,33,40)(H,37,42)(H,38,41)(H4,34,35,36)/t22-,23-,24+,26+/m1/s1
• InChIKey: QOQGVVINMQRAOT-BIATYSSJSA-N
• XLogP: 0.14
• TPSA: 234.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide?

The IUPAC name of (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide (CID 163906831) is (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide.

What is the SMILES notation for (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide?

The canonical SMILES for (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide is NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)c1ccccc1)Cc1ccccc1)C(N)=O.

What is the InChIKey of (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide?

The InChIKey is QOQGVVINMQRAOT-BIATYSSJSA-N. The full InChI is InChI=1S/C30H44N8O4/c31-16-8-7-14-24(27(33)40)38-28(41)22(18-20-10-3-1-4-11-20)19-25(39)23(15-9-17-36-30(34)35)37-29(42)26(32)21-12-5-2-6-13-21/h1-6,10-13,22-24,26H,7-9,14-19,31-32H2,(H2,33,40)(H,37,42)(H,38,41)(H4,34,35,36)/t22-,23-,24+,26+/m1/s1.

What are the key properties of (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide?

(2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide has a molecular weight of 580.73 g/mol, XLogP of 0.14, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-[[(2S)-2-amino-2-phenylacetyl]amino]-2-benzyl-8-(diaminomethylideneamino)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-oxooctanamide is sourced from PubChem (CID 163906831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).