N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide

C53H67ClN6O7 — CID 157178729

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide (PubChem CID 157178729) has the molecular formula C53H67ClN6O7 and a molecular weight of 935.61 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide
• PubChem CID: 157178729
• Molecular Formula: C53H67ClN6O7
• Molecular Weight: 935.61 g/mol
• Exact Mass: 934.48
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide
• SMILES: CC1=C(c2ccc([C@H](C)CC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCNc3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)C(C)(C)C)cc2)CC=N1
• InChI: InChI=1S/C53H67ClN6O7/c1-32(34-12-14-35(15-13-34)41-22-24-56-33(41)2)26-44(62)43-27-39(61)30-60(43)48(65)46(51(3,4)5)58-45(63)31-66-25-11-10-23-57-38-19-16-36(17-20-38)47(64)59-49-52(6,7)50(53(49,8)9)67-40-21-18-37(29-55)42(54)28-40/h12-21,24,28,32,39,43,46,49-50,57,61H,10-11,22-23,25-27,30-31H2,1-9H3,(H,58,63)(H,59,64)/t32-,39-,43+,46-,49?,50?/m1/s1
• InChIKey: LFKGPBJWJMMOKT-PMNGJJESSA-N
• XLogP: 8.49
• TPSA: 182.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.61
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide (CID 157178729) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide is CC1=C(c2ccc([C@H](C)CC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCCCNc3ccc(C(=O)NC4C(C)(C)C(Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)C(C)(C)C)cc2)CC=N1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide?

The InChIKey is LFKGPBJWJMMOKT-PMNGJJESSA-N. The full InChI is InChI=1S/C53H67ClN6O7/c1-32(34-12-14-35(15-13-34)41-22-24-56-33(41)2)26-44(62)43-27-39(61)30-60(43)48(65)46(51(3,4)5)58-45(63)31-66-25-11-10-23-57-38-19-16-36(17-20-38)47(64)59-49-52(6,7)50(53(49,8)9)67-40-21-18-37(29-55)42(54)28-40/h12-21,24,28,32,39,43,46,49-50,57,61H,10-11,22-23,25-27,30-31H2,1-9H3,(H,58,63)(H,59,64)/t32-,39-,43+,46-,49?,50?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide has a molecular weight of 935.61 g/mol, XLogP of 8.49, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]butylamino]benzamide is sourced from PubChem (CID 157178729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).