[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid

C24H24N4O4S — CID 67497881

IUPAC[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid
SMILESNc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(C[C@H](NC(=O)O)C(=O)NC2CC2)cc1
InChIInChI=1S/C24H24N4O4S/c25-19-8-5-16(17-9-10-33-13-17)12-20(19)27-22(29)15-3-1-14(2-4-15)11-21(28-24(31)32)23(30)26-18-6-7-18/h1-5,8-10,12-13,18,21,28H,6-7,11,25H2,(H,26,30)(H,27,29)(H,31,32)/t21-/m0/s1
InChIKeyKTERTRKTICZQGS-NRFANRHFSA-N
MW464.55 g/mol
LogP3.71
Rot. Bonds8

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

[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid (PubChem CID 67497881) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid
PubChem CID67497881
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid
SMILESNc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(C[C@H](NC(=O)O)C(=O)NC2CC2)cc1
InChIInChI=1S/C24H24N4O4S/c25-19-8-5-16(17-9-10-33-13-17)12-20(19)27-22(29)15-3-1-14(2-4-15)11-21(28-24(31)32)23(30)26-18-6-7-18/h1-5,8-10,12-13,18,21,28H,6-7,11,25H2,(H,26,30)(H,27,29)(H,31,32)/t21-/m0/s1
InChIKeyKTERTRKTICZQGS-NRFANRHFSA-N
XLogP3.71
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.71
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-oxo-1-(propylamino)propan-2-yl]carbamic acid
CID 67497874
N-(2-amino-5-thiophen-3-ylphenyl)-4-methylbenzamide
CID 68725610
4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid
CID 158119892
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid
CID 24753578
[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-[(4R)-4-(dimethylamino)-2-iminopentyl]benzamide
CID 174575858
N-(2-amino-5-thiophen-3-ylphenyl)-4-[3-(methanesulfonamido)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 24753767
2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
CID 69101191
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropylamino)methyl]benzamide
CID 25158263
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropanoylamino)methyl]benzamide
CID 25156529
3-amino-N-cyclopropyl-4-thiophen-3-ylbenzamide
CID 126538925

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid (CID 67497881) is [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid is Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(C[C@H](NC(=O)O)C(=O)NC2CC2)cc1.
What is the InChIKey of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is KTERTRKTICZQGS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24N4O4S/c25-19-8-5-16(17-9-10-33-13-17)12-20(19)27-22(29)15-3-1-14(2-4-15)11-21(28-24(31)32)23(30)26-18-6-7-18/h1-5,8-10,12-13,18,21,28H,6-7,11,25H2,(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-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid?
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 464.55 g/mol, XLogP of 3.71, 8 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-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 67497881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).