tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate

C30H34N4O5S — CID 165404824

IUPACtert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H34N4O5S/c1-6-20(2)26(33-29(36)39-30(3,4)5)28(35)32-22-14-12-21(13-15-22)24-16-18-31-27-25(24)17-19-34(27)40(37,38)23-10-8-7-9-11-23/h7-20,26H,6H2,1-5H3,(H,32,35)(H,33,36)/t20-,26-/m1/s1
InChIKeyLLZXAYFTFKDYAX-FQRUVTKNSA-N
MW562.69 g/mol
LogP5.82
Rot. Bonds8

About tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 165404824) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID165404824
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Nametert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C30H34N4O5S/c1-6-20(2)26(33-29(36)39-30(3,4)5)28(35)32-22-14-12-21(13-15-22)24-16-18-31-27-25(24)17-19-34(27)40(37,38)23-10-8-7-9-11-23/h7-20,26H,6H2,1-5H3,(H,32,35)(H,33,36)/t20-,26-/m1/s1
InChIKeyLLZXAYFTFKDYAX-FQRUVTKNSA-N
XLogP5.82
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 165404855
(2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide
CID 165404778
N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
CID 135273360
tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate
CID 73014121
1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea
CID 68997056
tert-butyl N-[2-[[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophene-2-carbonyl]-hydroxyamino]-3-phenylpropyl]carbamate
CID 91322538
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-[4-[3-(dimethylamino)-4-pyridinyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 167525737
tert-butyl N-[(2S)-3-methyl-1-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-1-oxopentan-2-yl]carbamate
CID 134920551
tert-butyl N-[(3S)-1-(2-acetylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 167063153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 165404824) is tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is LLZXAYFTFKDYAX-FQRUVTKNSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-6-20(2)26(33-29(36)39-30(3,4)5)28(35)32-22-14-12-21(13-15-22)24-16-18-31-27-25(24)17-19-34(27)40(37,38)23-10-8-7-9-11-23/h7-20,26H,6H2,1-5H3,(H,32,35)(H,33,36)/t20-,26-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 562.69 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 165404824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).