9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide

C58H67N5O8S — CID 126654933

IUPAC9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide
SMILESCC1=CC=C(C)C1c1cc(C(N)=O)c2c3cc(OCCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5sccc5C)cc4)C(C)(C)C)ccc3n(Cc3ccccc3)c2c1
InChIInChI=1S/C58H67N5O8S/c1-36-14-15-37(2)51(36)42-28-46(55(59)66)52-45-31-44(20-21-47(45)62(48(52)29-42)33-40-12-8-7-9-13-40)71-26-11-24-69-23-10-25-70-35-50(65)61-54(58(4,5)6)57(68)63-34-43(64)30-49(63)56(67)60-32-39-16-18-41(19-17-39)53-38(3)22-27-72-53/h7-9,12-22,27-29,31,43,49,51,54,64H,10-11,23-26,30,32-35H2,1-6H3,(H2,59,66)(H,60,67)(H,61,65)/t43-,49+,54-/m1/s1
InChIKeyRKBZPZOZGAZVKO-FDTYQFAOSA-N
MW994.27 g/mol
LogP8.97
Rot. Bonds21

About 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide

9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide (PubChem CID 126654933) has the molecular formula C58H67N5O8S and a molecular weight of 994.27 g/mol. Its IUPAC name is 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide.

Molecular Properties

Compound Name9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide
PubChem CID126654933
Molecular FormulaC58H67N5O8S
Molecular Weight994.27 g/mol
Exact Mass993.47
IUPAC Name9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide
SMILESCC1=CC=C(C)C1c1cc(C(N)=O)c2c3cc(OCCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5sccc5C)cc4)C(C)(C)C)ccc3n(Cc3ccccc3)c2c1
InChIInChI=1S/C58H67N5O8S/c1-36-14-15-37(2)51(36)42-28-46(55(59)66)52-45-31-44(20-21-47(45)62(48(52)29-42)33-40-12-8-7-9-13-40)71-26-11-24-69-23-10-25-70-35-50(65)61-54(58(4,5)6)57(68)63-34-43(64)30-49(63)56(67)60-32-39-16-18-41(19-17-39)53-38(3)22-27-72-53/h7-9,12-22,27-29,31,43,49,51,54,64H,10-11,23-26,30,32-35H2,1-6H3,(H2,59,66)(H,60,67)(H,61,65)/t43-,49+,54-/m1/s1
InChIKeyRKBZPZOZGAZVKO-FDTYQFAOSA-N
XLogP8.97
TPSA174.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.27
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide?
The IUPAC name of 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide (CID 126654933) is 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide.
What is the SMILES notation for 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide?
The canonical SMILES for 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide is CC1=CC=C(C)C1c1cc(C(N)=O)c2c3cc(OCCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5sccc5C)cc4)C(C)(C)C)ccc3n(Cc3ccccc3)c2c1.
What is the InChIKey of 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide?
The InChIKey is RKBZPZOZGAZVKO-FDTYQFAOSA-N. The full InChI is InChI=1S/C58H67N5O8S/c1-36-14-15-37(2)51(36)42-28-46(55(59)66)52-45-31-44(20-21-47(45)62(48(52)29-42)33-40-12-8-7-9-13-40)71-26-11-24-69-23-10-25-70-35-50(65)61-54(58(4,5)6)57(68)63-34-43(64)30-49(63)56(67)60-32-39-16-18-41(19-17-39)53-38(3)22-27-72-53/h7-9,12-22,27-29,31,43,49,51,54,64H,10-11,23-26,30,32-35H2,1-6H3,(H2,59,66)(H,60,67)(H,61,65)/t43-,49+,54-/m1/s1.
What are the key properties of 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide?
9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide has a molecular weight of 994.27 g/mol, XLogP of 8.97, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide is sourced from PubChem (CID 126654933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).