benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate

C42H54Cl2N8O9S — CID 131737991

About benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate (PubChem CID 131737991) has the molecular formula C42H54Cl2N8O9S and a molecular weight of 917.91 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate
• PubChem CID: 131737991
• Molecular Formula: C42H54Cl2N8O9S
• Molecular Weight: 917.91 g/mol
• Exact Mass: 916.31
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NCl)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2Cl)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C42H54Cl2N8O9S/c1-28-19-21-32(22-20-28)62(58,59)51-41(45)46-24-10-17-34(50-44)39(55)52-25-11-18-36(52)38(54)48-29(2)37(53)49-35(40(56)60-26-30-12-4-3-5-13-30)16-8-9-23-47-42(57)61-27-31-14-6-7-15-33(31)43/h3-7,12-15,19-22,29,34-36,50H,8-11,16-18,23-27H2,1-2H3,(H,47,57)(H,48,54)(H,49,53)(H3,45,46,51)/t29-,34-,35-,36-/m0/s1
• InChIKey: YTCXIBGYFMLNFQ-XWRHLKSWSA-N
• XLogP: 3.95
• TPSA: 239.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.91
LogP ≤ 5	3.95
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': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate (CID 131737991) is benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NCl)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2Cl)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate?

The InChIKey is YTCXIBGYFMLNFQ-XWRHLKSWSA-N. The full InChI is InChI=1S/C42H54Cl2N8O9S/c1-28-19-21-32(22-20-28)62(58,59)51-41(45)46-24-10-17-34(50-44)39(55)52-25-11-18-36(52)38(54)48-29(2)37(53)49-35(40(56)60-26-30-12-4-3-5-13-30)16-8-9-23-47-42(57)61-27-31-14-6-7-15-33(31)43/h3-7,12-15,19-22,29,34-36,50H,8-11,16-18,23-27H2,1-2H3,(H,47,57)(H,48,54)(H,49,53)(H3,45,46,51)/t29-,34-,35-,36-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate has a molecular weight of 917.91 g/mol, XLogP of 3.95, 22 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-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(chloroamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate is sourced from PubChem (CID 131737991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).