(2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H59ClN6O7S — CID 166632190

IUPAC(2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c3scnc3C)cc1)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C49H59ClN6O7S/c1-29(32-13-15-33(16-14-32)44-30(2)52-28-64-44)53-46(60)41-24-36(57)27-55(41)48(62)45(49(4,5)6)54-42(58)12-10-8-9-11-23-51-43(59)26-38-31(3)56(40-22-21-37(63-7)25-39(38)40)47(61)34-17-19-35(50)20-18-34/h13-22,25,28-29,36,41,45,57H,8-12,23-24,26-27H2,1-7H3,(H,51,59)(H,53,60)(H,54,58)/t29-,36+,41-,45+/m0/s1
InChIKeyBHSHNJZRFNOZRZ-VXVQHTQASA-N
MW911.57 g/mol
LogP7.71
Rot. Bonds17

About (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166632190) has the molecular formula C49H59ClN6O7S and a molecular weight of 911.57 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166632190
Molecular FormulaC49H59ClN6O7S
Molecular Weight911.57 g/mol
Exact Mass910.39
IUPAC Name(2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1)c(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c3scnc3C)cc1)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C49H59ClN6O7S/c1-29(32-13-15-33(16-14-32)44-30(2)52-28-64-44)53-46(60)41-24-36(57)27-55(41)48(62)45(49(4,5)6)54-42(58)12-10-8-9-11-23-51-43(59)26-38-31(3)56(40-22-21-37(63-7)25-39(38)40)47(61)34-17-19-35(50)20-18-34/h13-22,25,28-29,36,41,45,57H,8-12,23-24,26-27H2,1-7H3,(H,51,59)(H,53,60)(H,54,58)/t29-,36+,41-,45+/m0/s1
InChIKeyBHSHNJZRFNOZRZ-VXVQHTQASA-N
XLogP7.71
TPSA171.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.57
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166632190) is (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1ccc2c(c1)c(CC(=O)NCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c3scnc3C)cc1)C(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is BHSHNJZRFNOZRZ-VXVQHTQASA-N. The full InChI is InChI=1S/C49H59ClN6O7S/c1-29(32-13-15-33(16-14-32)44-30(2)52-28-64-44)53-46(60)41-24-36(57)27-55(41)48(62)45(49(4,5)6)54-42(58)12-10-8-9-11-23-51-43(59)26-38-31(3)56(40-22-21-37(63-7)25-39(38)40)47(61)34-17-19-35(50)20-18-34/h13-22,25,28-29,36,41,45,57H,8-12,23-24,26-27H2,1-7H3,(H,51,59)(H,53,60)(H,54,58)/t29-,36+,41-,45+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 911.57 g/mol, XLogP of 7.71, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[7-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166632190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).