(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid

C32H51N9O8 — CID 147909065

About (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid

(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid (PubChem CID 147909065) has the molecular formula C32H51N9O8 and a molecular weight of 689.82 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
• PubChem CID: 147909065
• Molecular Formula: C32H51N9O8
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.39
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
• SMILES: C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)C[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C32H51N9O8/c1-19(11-12-27(33)45)28(46)40-23(10-6-14-39-32(36)37)25(43)17-22(15-20-7-3-2-4-8-20)29(47)41-24(18-42)26(44)16-21(30(48)49)9-5-13-38-31(34)35/h2-4,7-8,19,21-24,42H,5-6,9-18H2,1H3,(H2,33,45)(H,40,46)(H,41,47)(H,48,49)(H4,34,35,38)(H4,36,37,39)/t19-,21+,22+,23-,24-/m0/s1
• InChIKey: IFTFJDAGJBIQJG-QJRASEFVSA-N
• XLogP: -1.56
• TPSA: 321.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid (CID 147909065) is (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid is C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)C[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid?

The InChIKey is IFTFJDAGJBIQJG-QJRASEFVSA-N. The full InChI is InChI=1S/C32H51N9O8/c1-19(11-12-27(33)45)28(46)40-23(10-6-14-39-32(36)37)25(43)17-22(15-20-7-3-2-4-8-20)29(47)41-24(18-42)26(44)16-21(30(48)49)9-5-13-38-31(34)35/h2-4,7-8,19,21-24,42H,5-6,9-18H2,1H3,(H2,33,45)(H,40,46)(H,41,47)(H,48,49)(H4,34,35,38)(H4,36,37,39)/t19-,21+,22+,23-,24-/m0/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid?

(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid has a molecular weight of 689.82 g/mol, XLogP of -1.56, 25 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid is sourced from PubChem (CID 147909065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).