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

C29H28N4O4S — CID 24753578

IUPAC[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid
SMILESCNC(=O)[C@H](Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H28N4O4S/c1-31-28(35)26(33(29(36)37)17-20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)27(34)32-25-16-22(11-12-24(25)30)23-13-14-38-18-23/h2-14,16,18,26H,15,17,30H2,1H3,(H,31,35)(H,32,34)(H,36,37)/t26-/m0/s1
InChIKeyTYODONQJPYPOCG-SANMLTNESA-N
MW528.63 g/mol
LogP5.09
Rot. Bonds9

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

[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid (PubChem CID 24753578) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid.

Molecular Properties

Compound Name[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid
PubChem CID24753578
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid
SMILESCNC(=O)[C@H](Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C29H28N4O4S/c1-31-28(35)26(33(29(36)37)17-20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)27(34)32-25-16-22(11-12-24(25)30)23-13-14-38-18-23/h2-14,16,18,26H,15,17,30H2,1H3,(H,31,35)(H,32,34)(H,36,37)/t26-/m0/s1
InChIKeyTYODONQJPYPOCG-SANMLTNESA-N
XLogP5.09
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.09
H-Bond Donors ≤ 54
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
N-(2-amino-5-thiophen-3-ylphenyl)-4-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 24947107
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(cyclopropylamino)-1-oxopropan-2-yl]carbamic acid
CID 67497881
4-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]butanoic acid
CID 158119892
N-(2-amino-5-thiophen-3-ylphenyl)-4-[3-(methanesulfonamido)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 24753767
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
2-(dimethylamino)ethyl N-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]carbamate
CID 69101191
N-(2-amino-5-phenylphenyl)-4-[(2-methylpropanoylamino)methyl]benzamide
CID 25156529
2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide
CID 67279472
N-(2-amino-5-thiophen-3-ylphenyl)-6-[[methoxy(phenyl)phosphanyl]methyl]pyridine-3-carboxamide
CID 143614084

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid?
The IUPAC name of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid (CID 24753578) is [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid.
What is the SMILES notation for [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid?
The canonical SMILES for [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid is CNC(=O)[C@H](Cc1ccc(C(=O)Nc2cc(-c3ccsc3)ccc2N)cc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid?
The InChIKey is TYODONQJPYPOCG-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-31-28(35)26(33(29(36)37)17-20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)27(34)32-25-16-22(11-12-24(25)30)23-13-14-38-18-23/h2-14,16,18,26H,15,17,30H2,1H3,(H,31,35)(H,32,34)(H,36,37)/t26-/m0/s1.
What are the key properties of [(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid?
[(2S)-3-[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid has a molecular weight of 528.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 4 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-(methylamino)-1-oxopropan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 24753578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).