CID 178083717

C48H64N10O6S — CID 178083717

IUPAC—
SMILESCCCC(C)(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Nc1cc(Nc2cc(CO)c3n(c2=O)C2(CCC4(CC4)CC2)NC3=O)ncn1
InChIInChI=1S/C29H42N4O3S.C19H22N6O3/c1-8-15-29(6,7)27(36)32-24(28(3,4)5)26(35)33-16-9-10-22(33)25(34)30-17-20-11-13-21(14-12-20)23-19(2)31-18-37-23;20-13-8-14(22-10-21-13)23-12-7-11(9-26)15-16(27)24-19(25(15)17(12)28)5-3-18(1-2-18)4-6-19/h11-14,18,22,24H,8-10,15-17H2,1-7H3,(H,30,34)(H,32,36);7-8,10,26H,1-6,9H2,(H,24,27)(H3,20,21,22,23)/t22-,24+;/m0./s1
InChIKeyWRZOZYQAVDWGCQ-ROOQTRKKSA-N
MW909.17 g/mol
LogP6.29
Rot. Bonds12

About CID 178083717

CID 178083717 (PubChem CID 178083717) has the molecular formula C48H64N10O6S and a molecular weight of 909.17 g/mol.

Molecular Properties

Compound NameCID 178083717
PubChem CID178083717
Molecular FormulaC48H64N10O6S
Molecular Weight909.17 g/mol
Exact Mass908.47
IUPAC Name—
SMILESCCCC(C)(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Nc1cc(Nc2cc(CO)c3n(c2=O)C2(CCC4(CC4)CC2)NC3=O)ncn1
InChIInChI=1S/C29H42N4O3S.C19H22N6O3/c1-8-15-29(6,7)27(36)32-24(28(3,4)5)26(35)33-16-9-10-22(33)25(34)30-17-20-11-13-21(14-12-20)23-19(2)31-18-37-23;20-13-8-14(22-10-21-13)23-12-7-11(9-26)15-16(27)24-19(25(15)17(12)28)5-3-18(1-2-18)4-6-19/h11-14,18,22,24H,8-10,15-17H2,1-7H3,(H,30,34)(H,32,36);7-8,10,26H,1-6,9H2,(H,24,27)(H3,20,21,22,23)/t22-,24+;/m0./s1
InChIKeyWRZOZYQAVDWGCQ-ROOQTRKKSA-N
XLogP6.29
TPSA226.56 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500909.17
LogP ≤ 56.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

CID 178083806
CID 178083806
CID 178083698
CID 178083698
CID 178083739
CID 178083739
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(phosphanylamino)-2-[1-(trifluoromethyl)cyclopropyl]acetyl]pyrrolidine-2-carboxamide
CID 156754357
(2S)-N-[[2-butoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 174313206
1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171837534
1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142385872
(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166753133
1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
1-[(2S)-2-acetamido-2-[1-(trifluoromethyl)cyclopropyl]acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 167478409

Frequently Asked Questions

What is the IUPAC name of CID 178083717?
The IUPAC name of CID 178083717 (CID 178083717) is not available.
What is the SMILES notation for CID 178083717?
The canonical SMILES for CID 178083717 is CCCC(C)(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Nc1cc(Nc2cc(CO)c3n(c2=O)C2(CCC4(CC4)CC2)NC3=O)ncn1.
What is the InChIKey of CID 178083717?
The InChIKey is WRZOZYQAVDWGCQ-ROOQTRKKSA-N. The full InChI is InChI=1S/C29H42N4O3S.C19H22N6O3/c1-8-15-29(6,7)27(36)32-24(28(3,4)5)26(35)33-16-9-10-22(33)25(34)30-17-20-11-13-21(14-12-20)23-19(2)31-18-37-23;20-13-8-14(22-10-21-13)23-12-7-11(9-26)15-16(27)24-19(25(15)17(12)28)5-3-18(1-2-18)4-6-19/h11-14,18,22,24H,8-10,15-17H2,1-7H3,(H,30,34)(H,32,36);7-8,10,26H,1-6,9H2,(H,24,27)(H3,20,21,22,23)/t22-,24+;/m0./s1.
What are the key properties of CID 178083717?
CID 178083717 has a molecular weight of 909.17 g/mol, XLogP of 6.29, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178083717 is sourced from PubChem (CID 178083717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).