benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C30H40N6O9 — CID 10394216

About benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 10394216) has the molecular formula C30H40N6O9 and a molecular weight of 628.68 g/mol. Its IUPAC name is benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 10394216
• Molecular Formula: C30H40N6O9
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.29
• IUPAC Name: benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H40N6O9/c1-30(2,3)45-29(40)34-23(16-17-25(37)43-19-21-11-6-4-7-12-21)26(38)33-24(15-10-18-32-28(31)35-36(41)42)27(39)44-20-22-13-8-5-9-14-22/h4-9,11-14,23-24H,10,15-20H2,1-3H3,(H,33,38)(H,34,40)(H3,31,32,35)/t23-,24-/m0/s1
• InChIKey: AIZAKODJKFQIHE-ZEQRLZLVSA-N
• XLogP: 2.51
• TPSA: 213.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 10394216) is benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is AIZAKODJKFQIHE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H40N6O9/c1-30(2,3)45-29(40)34-23(16-17-25(37)43-19-21-11-6-4-7-12-21)26(38)33-24(15-10-18-32-28(31)35-36(41)42)27(39)44-20-22-13-8-5-9-14-22/h4-9,11-14,23-24H,10,15-20H2,1-3H3,(H,33,38)(H,34,40)(H3,31,32,35)/t23-,24-/m0/s1.

What are the key properties of benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 628.68 g/mol, XLogP of 2.51, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 10394216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).