(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide

C25H32N6O2S — CID 143879813

IUPAC(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCn1c(-c2csc(N[C@H](C(=O)N3CCC[C@H]3C(=O)NC3CC3)C(C)(C)C)n2)nc2ccccc21
InChIInChI=1S/C25H32N6O2S/c1-25(2,3)20(23(33)31-13-7-10-19(31)22(32)26-15-11-12-15)29-24-28-17(14-34-24)21-27-16-8-5-6-9-18(16)30(21)4/h5-6,8-9,14-15,19-20H,7,10-13H2,1-4H3,(H,26,32)(H,28,29)/t19-,20+/m0/s1
InChIKeyBRYVEVVTUSDLOX-VQTJNVASSA-N
MW480.64 g/mol
LogP3.79
Rot. Bonds6

About (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143879813) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID143879813
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCn1c(-c2csc(N[C@H](C(=O)N3CCC[C@H]3C(=O)NC3CC3)C(C)(C)C)n2)nc2ccccc21
InChIInChI=1S/C25H32N6O2S/c1-25(2,3)20(23(33)31-13-7-10-19(31)22(32)26-15-11-12-15)29-24-28-17(14-34-24)21-27-16-8-5-6-9-18(16)30(21)4/h5-6,8-9,14-15,19-20H,7,10-13H2,1-4H3,(H,26,32)(H,28,29)/t19-,20+/m0/s1
InChIKeyBRYVEVVTUSDLOX-VQTJNVASSA-N
XLogP3.79
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 143879803
(2S)-N-[(2S)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143879768
N-[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-piperidin-1-ylacetamide
CID 139222094
1-[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]ethanone
CID 63379627
acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene
CID 143879802
N-cyclopropyl-1-(4-methyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxamide
CID 71686625
4-(1-methylbenzimidazol-2-yl)-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 71442196
1-(2-chloro-2-phenylacetyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 60948630
2-[[4-[5-(cyclopropylcarbamoyl)-2-pyridinyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140519325
N-cyclopropyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxamide
CID 47158357
2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
N-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]cyclobutanecarboxamide
CID 165434989

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 143879813) is (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide is Cn1c(-c2csc(N[C@H](C(=O)N3CCC[C@H]3C(=O)NC3CC3)C(C)(C)C)n2)nc2ccccc21.
What is the InChIKey of (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BRYVEVVTUSDLOX-VQTJNVASSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-25(2,3)20(23(33)31-13-7-10-19(31)22(32)26-15-11-12-15)29-24-28-17(14-34-24)21-27-16-8-5-6-9-18(16)30(21)4/h5-6,8-9,14-15,19-20H,7,10-13H2,1-4H3,(H,26,32)(H,28,29)/t19-,20+/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 480.64 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143879813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).