(4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide

C60H79ClN8O6 — CID 153454021

About (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide

(4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide (PubChem CID 153454021) has the molecular formula C60H79ClN8O6 and a molecular weight of 1043.79 g/mol. Its IUPAC name is (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide
• PubChem CID: 153454021
• Molecular Formula: C60H79ClN8O6
• Molecular Weight: 1043.79 g/mol
• Exact Mass: 1042.58
• IUPAC Name: (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide
• SMILES: CC1=C(c2ccc([C@H](C)NC(=O)C3C[C@@H](O)CC3C(=O)C(NC(=O)CN3CCN(CCC4CCN(c5ccc(C(=O)CC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)CC3)C(C)(C)C)cc2)CC=N1
• InChI: InChI=1S/C60H79ClN8O6/c1-37(40-10-12-41(13-11-40)46-18-22-63-38(46)2)65-56(74)48-31-44(70)30-47(48)54(73)55(58(3,4)5)66-53(72)36-68-28-26-67(27-29-68)23-19-39-20-24-69(25-21-39)52-17-15-43(35-64-52)50(71)33-51-59(6,7)57(60(51,8)9)75-45-16-14-42(34-62)49(61)32-45/h10-17,22,32,35,37,39,44,47-48,51,55,57,70H,18-21,23-31,33,36H2,1-9H3,(H,65,74)(H,66,72)/t37-,44-,47?,48?,51?,55?,57?/m0/s1
• InChIKey: NZBIKCUBVIJEBI-GVSDSPQUSA-N
• XLogP: 9.10
• TPSA: 180.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.79
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide?

The IUPAC name of (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide (CID 153454021) is (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide.

What is the SMILES notation for (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide?

The canonical SMILES for (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide is CC1=C(c2ccc([C@H](C)NC(=O)C3C[C@@H](O)CC3C(=O)C(NC(=O)CN3CCN(CCC4CCN(c5ccc(C(=O)CC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)CC3)C(C)(C)C)cc2)CC=N1.

What is the InChIKey of (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide?

The InChIKey is NZBIKCUBVIJEBI-GVSDSPQUSA-N. The full InChI is InChI=1S/C60H79ClN8O6/c1-37(40-10-12-41(13-11-40)46-18-22-63-38(46)2)65-56(74)48-31-44(70)30-47(48)54(73)55(58(3,4)5)66-53(72)36-68-28-26-67(27-29-68)23-19-39-20-24-69(25-21-39)52-17-15-43(35-64-52)50(71)33-51-59(6,7)57(60(51,8)9)75-45-16-14-42(34-62)49(61)32-45/h10-17,22,32,35,37,39,44,47-48,51,55,57,70H,18-21,23-31,33,36H2,1-9H3,(H,65,74)(H,66,72)/t37-,44-,47?,48?,51?,55?,57?/m0/s1.

What are the key properties of (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide?

(4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide has a molecular weight of 1043.79 g/mol, XLogP of 9.10, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[2-[[2-[4-[2-[1-[5-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 153454021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).