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

C19H23N7O4S — CID 101074415

IUPAC(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C19H23N7O4S/c1-13-2-4-16(5-3-13)31(29,30)26-19(28)25-17(8-15-10-21-12-24-15)18(27)22-7-6-14-9-20-11-23-14/h2-5,9-12,17H,6-8H2,1H3,(H,20,23)(H,21,24)(H,22,27)(H2,25,26,28)/t17-/m0/s1
InChIKeyAHTFKENKGADWMV-KRWDZBQOSA-N
MW445.51 g/mol
LogP0.40
Rot. Bonds9

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

(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide (PubChem CID 101074415) has the molecular formula C19H23N7O4S and a molecular weight of 445.51 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
PubChem CID101074415
Molecular FormulaC19H23N7O4S
Molecular Weight445.51 g/mol
Exact Mass445.15
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C19H23N7O4S/c1-13-2-4-16(5-3-13)31(29,30)26-19(28)25-17(8-15-10-21-12-24-15)18(27)22-7-6-14-9-20-11-23-14/h2-5,9-12,17H,6-8H2,1H3,(H,20,23)(H,21,24)(H,22,27)(H2,25,26,28)/t17-/m0/s1
InChIKeyAHTFKENKGADWMV-KRWDZBQOSA-N
XLogP0.40
TPSA161.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 10695500
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide
CID 101074418
(2S)-2-[(4-chlorophenyl)sulfonylcarbamoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide
CID 10599351
(2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide
CID 11756284
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297
(2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 10951519
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(4-methylphenyl)sulfonylcarbamoylamino]piperidine-3-carboxamide
CID 101074421
copper;tetrakis(1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methylphenyl)urea);dichloride
CID 139185524
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
N-[2-(1H-imidazol-5-yl)ethyl]-4-sulfamoylbenzamide
CID 10851318

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide (CID 101074415) is (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide is Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCCc2cnc[nH]2)cc1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide?
The InChIKey is AHTFKENKGADWMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N7O4S/c1-13-2-4-16(5-3-13)31(29,30)26-19(28)25-17(8-15-10-21-12-24-15)18(27)22-7-6-14-9-20-11-23-14/h2-5,9-12,17H,6-8H2,1H3,(H,20,23)(H,21,24)(H,22,27)(H2,25,26,28)/t17-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide?
(2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide has a molecular weight of 445.51 g/mol, XLogP of 0.40, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 101074415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).