benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate

C23H28N8O8 — CID 54491190

About benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate (PubChem CID 54491190) has the molecular formula C23H28N8O8 and a molecular weight of 544.53 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 54491190
• Molecular Formula: C23H28N8O8
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.20
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OCc1ccccc1)C(=O)N([C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
• InChI: InChI=1S/C23H28N8O8/c1-15(27-23(34)39-14-16-6-3-2-4-7-16)21(33)29(31(37)38)19(8-5-13-26-22(24)25)20(32)28-17-9-11-18(12-10-17)30(35)36/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,27,34)(H,28,32)(H4,24,25,26)/t15-,19-/m0/s1
• InChIKey: XVVLTGNOPLOSMJ-KXBFYZLASA-N
• XLogP: 1.29
• TPSA: 238.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate (CID 54491190) is benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N([C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is XVVLTGNOPLOSMJ-KXBFYZLASA-N. The full InChI is InChI=1S/C23H28N8O8/c1-15(27-23(34)39-14-16-6-3-2-4-7-16)21(33)29(31(37)38)19(8-5-13-26-22(24)25)20(32)28-17-9-11-18(12-10-17)30(35)36/h2-4,6-7,9-12,15,19H,5,8,13-14H2,1H3,(H,27,34)(H,28,32)(H4,24,25,26)/t15-,19-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 544.53 g/mol, XLogP of 1.29, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54491190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).