tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate

C26H38ClN5O6S — CID 130416896

IUPACtert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate
SMILESCNC(=O)CCCC1(NC(=O)c2cc3c(Cl)c(C)ccc3n2C)CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H38ClN5O6S/c1-17-10-11-19-18(22(17)27)15-20(31(19)6)23(34)29-26(12-7-9-21(33)28-5)13-8-14-32(16-26)39(36,37)30-24(35)38-25(2,3)4/h10-11,15H,7-9,12-14,16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)
InChIKeyUPKUEJHSACHOMF-UHFFFAOYSA-N
MW584.14 g/mol
LogP3.39
Rot. Bonds8

About tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate

tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate (PubChem CID 130416896) has the molecular formula C26H38ClN5O6S and a molecular weight of 584.14 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate
PubChem CID130416896
Molecular FormulaC26H38ClN5O6S
Molecular Weight584.14 g/mol
Exact Mass583.22
IUPAC Nametert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate
SMILESCNC(=O)CCCC1(NC(=O)c2cc3c(Cl)c(C)ccc3n2C)CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H38ClN5O6S/c1-17-10-11-19-18(22(17)27)15-20(31(19)6)23(34)29-26(12-7-9-21(33)28-5)13-8-14-32(16-26)39(36,37)30-24(35)38-25(2,3)4/h10-11,15H,7-9,12-14,16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)
InChIKeyUPKUEJHSACHOMF-UHFFFAOYSA-N
XLogP3.39
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.14
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate (CID 130416896) is tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate is CNC(=O)CCCC1(NC(=O)c2cc3c(Cl)c(C)ccc3n2C)CCCN(S(=O)(=O)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate?
The InChIKey is UPKUEJHSACHOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN5O6S/c1-17-10-11-19-18(22(17)27)15-20(31(19)6)23(34)29-26(12-7-9-21(33)28-5)13-8-14-32(16-26)39(36,37)30-24(35)38-25(2,3)4/h10-11,15H,7-9,12-14,16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35).
What are the key properties of tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate?
tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate has a molecular weight of 584.14 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-chloro-1,5-dimethylindole-2-carbonyl)amino]-3-[4-(methylamino)-4-oxobutyl]piperidin-1-yl]sulfonylcarbamate is sourced from PubChem (CID 130416896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).