benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride

C46H56ClN9O12 — CID 42603463

About benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride

benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride (PubChem CID 42603463) has the molecular formula C46H56ClN9O12 and a molecular weight of 962.46 g/mol. Its IUPAC name is benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride.

Molecular Properties

• Compound Name: benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride
• PubChem CID: 42603463
• Molecular Formula: C46H56ClN9O12
• Molecular Weight: 962.46 g/mol
• Exact Mass: 961.37
• IUPAC Name: benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride
• SMILES: Cl.N/C(=N\CCC[C@H](NC(=O)[C@@H](N)COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-]
• InChI: InChI=1S/C46H55N9O12.ClH/c47-36(30-64-26-32-14-5-1-6-15-32)42(58)52-37(22-13-23-49-46(48)54-55(62)63)43(59)50-25-40(56)51-38(24-41(57)66-28-34-18-9-3-10-19-34)44(60)53-39(31-65-27-33-16-7-2-8-17-33)45(61)67-29-35-20-11-4-12-21-35;/h1-12,14-21,36-39H,13,22-31,47H2,(H,50,59)(H,51,56)(H,52,58)(H,53,60)(H3,48,49,54);1H/t36-,37-,38-,39-;/m0./s1
• InChIKey: ARYHEXFCJJOTDH-WCSBEQOWSA-N
• XLogP: 1.49
• TPSA: 307.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.46
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride?

The IUPAC name of benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride (CID 42603463) is benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride.

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

The canonical SMILES for benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride is Cl.N/C(=N\CCC[C@H](NC(=O)[C@@H](N)COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)OCc1ccccc1)N[N+](=O)[O-].

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

The InChIKey is ARYHEXFCJJOTDH-WCSBEQOWSA-N. The full InChI is InChI=1S/C46H55N9O12.ClH/c47-36(30-64-26-32-14-5-1-6-15-32)42(58)52-37(22-13-23-49-46(48)54-55(62)63)43(59)50-25-40(56)51-38(24-41(57)66-28-34-18-9-3-10-19-34)44(60)53-39(31-65-27-33-16-7-2-8-17-33)45(61)67-29-35-20-11-4-12-21-35;/h1-12,14-21,36-39H,13,22-31,47H2,(H,50,59)(H,51,56)(H,52,58)(H,53,60)(H3,48,49,54);1H/t36-,37-,38-,39-;/m0./s1.

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

benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride has a molecular weight of 962.46 g/mol, XLogP of 1.49, 28 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride is sourced from PubChem (CID 42603463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).