benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate

C31H42N8O9 — CID 42605265

About benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate

benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate (PubChem CID 42605265) has the molecular formula C31H42N8O9 and a molecular weight of 670.72 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate
• PubChem CID: 42605265
• Molecular Formula: C31H42N8O9
• Molecular Weight: 670.72 g/mol
• Exact Mass: 670.31
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H42N8O9/c1-20(2)27(30(44)48-19-22-12-7-4-8-13-22)37-29(43)24(16-26(41)47-18-21-10-5-3-6-11-21)36-25(40)17-35-28(42)23(32)14-9-15-34-31(33)38-39(45)46/h3-8,10-13,20,23-24,27H,9,14-19,32H2,1-2H3,(H,35,42)(H,36,40)(H,37,43)(H3,33,34,38)/t23-,24-,27-/m0/s1
• InChIKey: AXRFRIPVDGKBGJ-DPZBCOQUSA-N
• XLogP: -0.19
• TPSA: 259.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.72
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate (CID 42605265) is benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate?

The InChIKey is AXRFRIPVDGKBGJ-DPZBCOQUSA-N. The full InChI is InChI=1S/C31H42N8O9/c1-20(2)27(30(44)48-19-22-12-7-4-8-13-22)37-29(43)24(16-26(41)47-18-21-10-5-3-6-11-21)36-25(40)17-35-28(42)23(32)14-9-15-34-31(33)38-39(45)46/h3-8,10-13,20,23-24,27H,9,14-19,32H2,1-2H3,(H,35,42)(H,36,40)(H,37,43)(H3,33,34,38)/t23-,24-,27-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate?

benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate has a molecular weight of 670.72 g/mol, XLogP of -0.19, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 42605265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).