(3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid

C43H51ClN8O7 — CID 122528614

About (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 122528614) has the molecular formula C43H51ClN8O7 and a molecular weight of 827.38 g/mol. Its IUPAC name is (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 122528614
• Molecular Formula: C43H51ClN8O7
• Molecular Weight: 827.38 g/mol
• Exact Mass: 826.36
• IUPAC Name: (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid
• SMILES: Cc1cc(C(=O)N[C@@H]2CCN(C(=O)O)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3n[nH]c(Cl)n3)cc2)cc1
• InChI: InChI=1S/C43H51ClN8O7/c1-25-21-31(38(54)47-33-19-20-52(24-33)42(57)58)15-18-34(25)28-9-5-26(6-10-28)22-35(39(55)46-32-16-13-29(14-17-32)36-49-40(44)51-50-36)48-37(53)30-11-7-27(8-12-30)23-45-41(56)59-43(2,3)4/h5-6,9-10,13-18,21,27,30,33,35H,7-8,11-12,19-20,22-24H2,1-4H3,(H,45,56)(H,46,55)(H,47,54)(H,48,53)(H,57,58)(H,49,50,51)/t27?,30?,33-,35+/m1/s1
• InChIKey: LJIYUVIAKXOWJC-FAIWOKQKSA-N
• XLogP: 6.58
• TPSA: 207.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.38
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid (CID 122528614) is (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid is Cc1cc(C(=O)N[C@@H]2CCN(C(=O)O)C2)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CNC(=O)OC(C)(C)C)CC2)C(=O)Nc2ccc(-c3n[nH]c(Cl)n3)cc2)cc1.

What is the InChIKey of (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is LJIYUVIAKXOWJC-FAIWOKQKSA-N. The full InChI is InChI=1S/C43H51ClN8O7/c1-25-21-31(38(54)47-33-19-20-52(24-33)42(57)58)15-18-34(25)28-9-5-26(6-10-28)22-35(39(55)46-32-16-13-29(14-17-32)36-49-40(44)51-50-36)48-37(53)30-11-7-27(8-12-30)23-45-41(56)59-43(2,3)4/h5-6,9-10,13-18,21,27,30,33,35H,7-8,11-12,19-20,22-24H2,1-4H3,(H,45,56)(H,46,55)(H,47,54)(H,48,53)(H,57,58)(H,49,50,51)/t27?,30?,33-,35+/m1/s1.

What are the key properties of (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid?

(3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 827.38 g/mol, XLogP of 6.58, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[4-[(2S)-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl]-3-methylbenzoyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122528614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).