(2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide

C52H69N7O7S — CID 166627860

IUPAC(2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C)CC2)C(C)(C)C)c(OCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIInChI=1S/C52H69N7O7S/c1-34-45(67-33-55-34)36-20-21-37(31-54-48(63)42-30-39(60)32-59(42)49(64)46(51(2,3)4)58-50(65)52(5)26-27-52)43(29-36)66-28-16-12-10-8-6-7-9-11-13-19-44(61)56-38-24-22-35(23-25-38)47(62)57-41-18-15-14-17-40(41)53/h14-15,17-18,20-25,29,33,39,42,46,60H,6-13,16,19,26-28,30-32,53H2,1-5H3,(H,54,63)(H,56,61)(H,57,62)(H,58,65)/t39-,42+,46+/m1/s1
InChIKeyORWXCOUYCBSWFL-XASURKDDSA-N
MW936.23 g/mol
LogP8.78
Rot. Bonds23

About (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166627860) has the molecular formula C52H69N7O7S and a molecular weight of 936.23 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID166627860
Molecular FormulaC52H69N7O7S
Molecular Weight936.23 g/mol
Exact Mass935.50
IUPAC Name(2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C)CC2)C(C)(C)C)c(OCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1
InChIInChI=1S/C52H69N7O7S/c1-34-45(67-33-55-34)36-20-21-37(31-54-48(63)42-30-39(60)32-59(42)49(64)46(51(2,3)4)58-50(65)52(5)26-27-52)43(29-36)66-28-16-12-10-8-6-7-9-11-13-19-44(61)56-38-24-22-35(23-25-38)47(62)57-41-18-15-14-17-40(41)53/h14-15,17-18,20-25,29,33,39,42,46,60H,6-13,16,19,26-28,30-32,53H2,1-5H3,(H,54,63)(H,56,61)(H,57,62)(H,58,65)/t39-,42+,46+/m1/s1
InChIKeyORWXCOUYCBSWFL-XASURKDDSA-N
XLogP8.78
TPSA205.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.23
LogP ≤ 58.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166627860) is (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C)CC2)C(C)(C)C)c(OCCCCCCCCCCCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)c1.
What is the InChIKey of (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ORWXCOUYCBSWFL-XASURKDDSA-N. The full InChI is InChI=1S/C52H69N7O7S/c1-34-45(67-33-55-34)36-20-21-37(31-54-48(63)42-30-39(60)32-59(42)49(64)46(51(2,3)4)58-50(65)52(5)26-27-52)43(29-36)66-28-16-12-10-8-6-7-9-11-13-19-44(61)56-38-24-22-35(23-25-38)47(62)57-41-18-15-14-17-40(41)53/h14-15,17-18,20-25,29,33,39,42,46,60H,6-13,16,19,26-28,30-32,53H2,1-5H3,(H,54,63)(H,56,61)(H,57,62)(H,58,65)/t39-,42+,46+/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 936.23 g/mol, XLogP of 8.78, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166627860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).