(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid

C21H31N7O6 — CID 10459122

About (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid (PubChem CID 10459122) has the molecular formula C21H31N7O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
• PubChem CID: 10459122
• Molecular Formula: C21H31N7O6
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.23
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H31N7O6/c1-13(29)27-15(8-5-9-24-21(22)23)19(33)26-12-17(30)28-16(10-18(31)32)20(34)25-11-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3,(H,25,34)(H,26,33)(H,27,29)(H,28,30)(H,31,32)(H4,22,23,24)/t15-,16-/m0/s1
• InChIKey: MQWNEYYLINCHNY-HOTGVXAUSA-N
• XLogP: -2.06
• TPSA: 218.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid (CID 10459122) is (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid?

The InChIKey is MQWNEYYLINCHNY-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H31N7O6/c1-13(29)27-15(8-5-9-24-21(22)23)19(33)26-12-17(30)28-16(10-18(31)32)20(34)25-11-14-6-3-2-4-7-14/h2-4,6-7,15-16H,5,8-12H2,1H3,(H,25,34)(H,26,33)(H,27,29)(H,28,30)(H,31,32)(H4,22,23,24)/t15-,16-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid has a molecular weight of 477.52 g/mol, XLogP of -2.06, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid is sourced from PubChem (CID 10459122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).