1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide

C59H73N9O7S — CID 166875751

About 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide

1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide (PubChem CID 166875751) has the molecular formula C59H73N9O7S and a molecular weight of 1052.36 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide
• PubChem CID: 166875751
• Molecular Formula: C59H73N9O7S
• Molecular Weight: 1052.36 g/mol
• Exact Mass: 1051.54
• IUPAC Name: 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCN(CCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)cc3c2ccn3C2CCCC2)c(=O)[nH]1
• InChI: InChI=1S/C59H73N9O7S/c1-37-27-38(2)63-56(72)49(37)32-61-55(71)48-28-44(29-50-47(48)19-20-67(50)45-9-7-8-10-45)42-15-13-41(14-16-42)33-66-23-21-65(22-24-66)25-26-75-35-52(70)64-54(59(4,5)6)58(74)68-34-46(69)30-51(68)57(73)60-31-40-11-17-43(18-12-40)53-39(3)62-36-76-53/h11-20,27-29,36,45-46,51,54,69H,7-10,21-26,30-35H2,1-6H3,(H,60,73)(H,61,71)(H,63,72)(H,64,70)/t46-,51+,54?/m1/s1
• InChIKey: DOVFWFUIMALFHN-UAPWDZLVSA-N
• XLogP: 7.03
• TPSA: 194.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.36
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide?

The IUPAC name of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide (CID 166875751) is 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide.

What is the SMILES notation for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide?

The canonical SMILES for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCN(CCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)cc3c2ccn3C2CCCC2)c(=O)[nH]1.

What is the InChIKey of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide?

The InChIKey is DOVFWFUIMALFHN-UAPWDZLVSA-N. The full InChI is InChI=1S/C59H73N9O7S/c1-37-27-38(2)63-56(72)49(37)32-61-55(71)48-28-44(29-50-47(48)19-20-67(50)45-9-7-8-10-45)42-15-13-41(14-16-42)33-66-23-21-65(22-24-66)25-26-75-35-52(70)64-54(59(4,5)6)58(74)68-34-46(69)30-51(68)57(73)60-31-40-11-17-43(18-12-40)53-39(3)62-36-76-53/h11-20,27-29,36,45-46,51,54,69H,7-10,21-26,30-35H2,1-6H3,(H,60,73)(H,61,71)(H,63,72)(H,64,70)/t46-,51+,54?/m1/s1.

What are the key properties of 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide?

1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide has a molecular weight of 1052.36 g/mol, XLogP of 7.03, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-[[4-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]phenyl]indole-4-carboxamide is sourced from PubChem (CID 166875751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).