benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride

C35H43ClN8O9 — CID 42605389

About benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride

benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride (PubChem CID 42605389) has the molecular formula C35H43ClN8O9 and a molecular weight of 755.23 g/mol. Its IUPAC name is benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride.

Molecular Properties

• Compound Name: benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride
• PubChem CID: 42605389
• Molecular Formula: C35H43ClN8O9
• Molecular Weight: 755.23 g/mol
• Exact Mass: 754.28
• IUPAC Name: benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride
• SMILES: Cl.N/C(=N\CCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-]
• InChI: InChI=1S/C35H42N8O9.ClH/c36-27(17-10-18-38-35(37)42-43(49)50)32(46)39-21-30(44)40-28(20-31(45)51-22-25-13-6-2-7-14-25)33(47)41-29(19-24-11-4-1-5-12-24)34(48)52-23-26-15-8-3-9-16-26;/h1-9,11-16,27-29H,10,17-23,36H2,(H,39,46)(H,40,44)(H,41,47)(H3,37,38,42);1H/t27-,28-,29-;/m0./s1
• InChIKey: FMNISWBJEYQFQD-BJRQXHFHSA-N
• XLogP: 0.82
• TPSA: 259.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.23
LogP ≤ 5	0.82
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 (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride?

The IUPAC name of benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride (CID 42605389) is benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride.

What is the SMILES notation for benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride?

The canonical SMILES for benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride is Cl.N/C(=N\CCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-].

What is the InChIKey of benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride?

The InChIKey is FMNISWBJEYQFQD-BJRQXHFHSA-N. The full InChI is InChI=1S/C35H42N8O9.ClH/c36-27(17-10-18-38-35(37)42-43(49)50)32(46)39-21-30(44)40-28(20-31(45)51-22-25-13-6-2-7-14-25)33(47)41-29(19-24-11-4-1-5-12-24)34(48)52-23-26-15-8-3-9-16-26;/h1-9,11-16,27-29H,10,17-23,36H2,(H,39,46)(H,40,44)(H,41,47)(H3,37,38,42);1H/t27-,28-,29-;/m0./s1.

What are the key properties of benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride?

benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride has a molecular weight of 755.23 g/mol, XLogP of 0.82, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride is sourced from PubChem (CID 42605389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).