[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid

C24H26N4O4S — CID 67497874

IUPAC[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid
SMILESCCCNC(=O)[C@H](Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)NC(=O)O
InChIInChI=1S/C24H26N4O4S/c1-2-10-26-23(30)21(28-24(31)32)12-15-3-5-16(6-4-15)22(29)27-20-13-17(7-8-19(20)25)18-9-11-33-14-18/h3-9,11,13-14,21,28H,2,10,12,25H2,1H3,(H,26,30)(H,27,29)(H,31,32)/t21-/m0/s1
InChIKeyKLMRYOWRJNVCEL-NRFANRHFSA-N
MW466.56 g/mol
LogP3.95
Rot. Bonds9

About [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid

[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid (PubChem CID 67497874) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid
PubChem CID67497874
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid
SMILESCCCNC(=O)[C@H](Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)NC(=O)O
InChIInChI=1S/C24H26N4O4S/c1-2-10-26-23(30)21(28-24(31)32)12-15-3-5-16(6-4-15)22(29)27-20-13-17(7-8-19(20)25)18-9-11-33-14-18/h3-9,11,13-14,21,28H,2,10,12,25H2,1H3,(H,26,30)(H,27,29)(H,31,32)/t21-/m0/s1
InChIKeyKLMRYOWRJNVCEL-NRFANRHFSA-N
XLogP3.95
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid
CID 67497881
N-(2-amino-5-thiophen-3-ylphenyl)-4-methylbenzamide
CID 68725610
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid
CID 24753578
4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid
CID 158119892
N-(2-amino-5-thiophen-3-ylphenyl)-4-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
CID 174575858
[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl] acetate
CID 69101275
N-(2-amino-5-thiophen-3-ylphenyl)-4-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947107
N-(2-amino-5-thiophen-3-ylphenyl)-4-[3-(methanesulfonamido)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 24753767
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropanoylamino)methyl]benzamide
CID 25156529
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]methyl N-ethylcarbamate
CID 91362734
2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
CID 69101191
4-[2-amino-3-(ethylamino)-3-oxopropyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 76625451

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid (CID 67497874) is [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid is CCCNC(=O)[C@H](Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)NC(=O)O.
What is the InChIKey of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid?
The InChIKey is KLMRYOWRJNVCEL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-2-10-26-23(30)21(28-24(31)32)12-15-3-5-16(6-4-15)22(29)27-20-13-17(7-8-19(20)25)18-9-11-33-14-18/h3-9,11,13-14,21,28H,2,10,12,25H2,1H3,(H,26,30)(H,27,29)(H,31,32)/t21-/m0/s1.
What are the key properties of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid?
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid has a molecular weight of 466.56 g/mol, XLogP of 3.95, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-oxo-1-(propylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 67497874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).