(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide

C24H26N6O4S — CID 101074418

IUPAC(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H26N6O4S/c1-16-6-8-19(9-7-16)35(33,34)30-24(32)29-22(23(31)26-11-10-18-14-25-15-28-18)12-17-13-27-21-5-3-2-4-20(17)21/h2-9,13-15,22,27H,10-12H2,1H3,(H,25,28)(H,26,31)(H2,29,30,32)/t22-/m0/s1
InChIKeyCBUGOIHDQOPOGB-QFIPXVFZSA-N
MW494.58 g/mol
LogP2.16
Rot. Bonds9

About (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide

(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide (PubChem CID 101074418) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
PubChem CID101074418
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C24H26N6O4S/c1-16-6-8-19(9-7-16)35(33,34)30-24(32)29-22(23(31)26-11-10-18-14-25-15-28-18)12-17-13-27-21-5-3-2-4-20(17)21/h2-9,13-15,22,27H,10-12H2,1H3,(H,25,28)(H,26,31)(H2,29,30,32)/t22-/m0/s1
InChIKeyCBUGOIHDQOPOGB-QFIPXVFZSA-N
XLogP2.16
TPSA148.84 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074415
(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 10695500
tert-butyl N-[(2S)-3-(1H-imidazol-5-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 156554407
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
(2R)-N-(2-cyclohexylethyl)-3-(1H-indol-3-yl)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]propanamide
CID 137435225
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18236102
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18492977
(2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylamino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 71551445
(2S)-N-[2-[5-(4-aminobutyl)thiophen-2-yl]ethyl]-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanamide
CID 71551710
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 19948988
(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 100954446
2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18218405

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide (CID 101074418) is (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide is Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCc2cnc[nH]2)cc1.
What is the InChIKey of (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide?
The InChIKey is CBUGOIHDQOPOGB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-16-6-8-19(9-7-16)35(33,34)30-24(32)29-22(23(31)26-11-10-18-14-25-15-28-18)12-17-13-27-21-5-3-2-4-20(17)21/h2-9,13-15,22,27H,10-12H2,1H3,(H,25,28)(H,26,31)(H2,29,30,32)/t22-/m0/s1.
What are the key properties of (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide?
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide has a molecular weight of 494.58 g/mol, XLogP of 2.16, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 101074418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).