(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid

C40H57ClN8O11S — CID 131726088

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 131726088) has the molecular formula C40H57ClN8O11S and a molecular weight of 893.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
• PubChem CID: 131726088
• Molecular Formula: C40H57ClN8O11S
• Molecular Weight: 893.46 g/mol
• Exact Mass: 892.36
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2Cl)C(=O)O)cc1
• InChI: InChI=1S/C40H57ClN8O11S/c1-25-17-19-28(20-18-25)61(57,58)48-37(42)43-22-10-15-30(47-39(56)60-40(3,4)5)35(52)49-23-11-16-32(49)34(51)45-26(2)33(50)46-31(36(53)54)14-8-9-21-44-38(55)59-24-27-12-6-7-13-29(27)41/h6-7,12-13,17-20,26,30-32H,8-11,14-16,21-24H2,1-5H3,(H,44,55)(H,45,51)(H,46,50)(H,47,56)(H,53,54)(H3,42,43,48)/t26-,30-,31-,32-/m0/s1
• InChIKey: NZZZTJBJGCYMPE-NYKRYVCLSA-N
• XLogP: 3.08
• TPSA: 277.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.46
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid (CID 131726088) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2Cl)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?

The InChIKey is NZZZTJBJGCYMPE-NYKRYVCLSA-N. The full InChI is InChI=1S/C40H57ClN8O11S/c1-25-17-19-28(20-18-25)61(57,58)48-37(42)43-22-10-15-30(47-39(56)60-40(3,4)5)35(52)49-23-11-16-32(49)34(51)45-26(2)33(50)46-31(36(53)54)14-8-9-21-44-38(55)59-24-27-12-6-7-13-29(27)41/h6-7,12-13,17-20,26,30-32H,8-11,14-16,21-24H2,1-5H3,(H,44,55)(H,45,51)(H,46,50)(H,47,56)(H,53,54)(H3,42,43,48)/t26-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid has a molecular weight of 893.46 g/mol, XLogP of 3.08, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 131726088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).