4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C47H54Cl4N10O6 — CID 166893207

About 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 166893207) has the molecular formula C47H54Cl4N10O6 and a molecular weight of 996.82 g/mol. Its IUPAC name is 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 166893207
• Molecular Formula: C47H54Cl4N10O6
• Molecular Weight: 996.82 g/mol
• Exact Mass: 994.30
• IUPAC Name: 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCN(C(C)(C)CC(NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)C(=O)NC(C#N)CC2CCCNC2=O)C1=O
• InChI: InChI=1S/C47H54Cl4N10O6/c1-46(2,3)20-38(59-41(63)36-18-30-32(50)14-26(48)16-34(30)57-36)43(65)56-29(23-53)13-25-9-7-11-61(45(25)67)47(4,5)21-39(44(66)55-28(22-52)12-24-8-6-10-54-40(24)62)60-42(64)37-19-31-33(51)15-27(49)17-35(31)58-37/h14-19,24-25,28-29,38-39,57-58H,6-13,20-21H2,1-5H3,(H,54,62)(H,55,66)(H,56,65)(H,59,63)(H,60,64)/t24?,25-,28?,29-,38-,39?/m0/s1
• InChIKey: WWMWUPJPJMYTHB-NQEYBLOYSA-N
• XLogP: 7.33
• TPSA: 244.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.82
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 166893207) is 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)C[C@H](NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCN(C(C)(C)CC(NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)C(=O)NC(C#N)CC2CCCNC2=O)C1=O.

What is the InChIKey of 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is WWMWUPJPJMYTHB-NQEYBLOYSA-N. The full InChI is InChI=1S/C47H54Cl4N10O6/c1-46(2,3)20-38(59-41(63)36-18-30-32(50)14-26(48)16-34(30)57-36)43(65)56-29(23-53)13-25-9-7-11-61(45(25)67)47(4,5)21-39(44(66)55-28(22-52)12-24-8-6-10-54-40(24)62)60-42(64)37-19-31-33(51)15-27(49)17-35(31)58-37/h14-19,24-25,28-29,38-39,57-58H,6-13,20-21H2,1-5H3,(H,54,62)(H,55,66)(H,56,65)(H,59,63)(H,60,64)/t24?,25-,28?,29-,38-,39?/m0/s1.

What are the key properties of 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?

4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 996.82 g/mol, XLogP of 7.33, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-1-[5-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4-[(4,6-dichloro-1H-indole-2-carbonyl)amino]-2-methyl-5-oxopentan-2-yl]-2-oxopiperidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166893207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).