1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C45H53ClN8O6S — CID 59298074

About 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 59298074) has the molecular formula C45H53ClN8O6S and a molecular weight of 869.49 g/mol. Its IUPAC name is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• PubChem CID: 59298074
• Molecular Formula: C45H53ClN8O6S
• Molecular Weight: 869.49 g/mol
• Exact Mass: 868.35
• IUPAC Name: 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(-c2ncc[nH]2)cc1
• InChI: InChI=1S/C45H53ClN8O6S/c1-28(2)40(45(58)50-26-32-15-17-33(18-16-32)41-47-19-20-48-41)53-42(55)30(4)49-27-38(21-31-11-8-7-9-12-31)52-44(57)36-22-35(24-39(25-36)54(5)61(6,59)60)43(56)51-29(3)34-13-10-14-37(46)23-34/h7-20,22-25,28-30,38,40,49H,21,26-27H2,1-6H3,(H,47,48)(H,50,58)(H,51,56)(H,52,57)(H,53,55)/t29-,30+,38+,40+/m1/s1
• InChIKey: IYMAIDODAFYPFV-QUCPTUMGSA-N
• XLogP: 5.39
• TPSA: 194.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 59298074) is 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(-c2ncc[nH]2)cc1.

What is the InChIKey of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

The InChIKey is IYMAIDODAFYPFV-QUCPTUMGSA-N. The full InChI is InChI=1S/C45H53ClN8O6S/c1-28(2)40(45(58)50-26-32-15-17-33(18-16-32)41-47-19-20-48-41)53-42(55)30(4)49-27-38(21-31-11-8-7-9-12-31)52-44(57)36-22-35(24-39(25-36)54(5)61(6,59)60)43(56)51-29(3)34-13-10-14-37(46)23-34/h7-20,22-25,28-30,38,40,49H,21,26-27H2,1-6H3,(H,47,48)(H,50,58)(H,51,56)(H,52,57)(H,53,55)/t29-,30+,38+,40+/m1/s1.

What are the key properties of 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 869.49 g/mol, XLogP of 5.39, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59298074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).