[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C24H23N3O6S — CID 4663993

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H23N3O6S/c25-21(29)18-11-12-34-22(18)27-20(28)15-32-23(30)19(13-16-7-3-1-4-8-16)26-24(31)33-14-17-9-5-2-6-10-17/h1-12,19H,13-15H2,(H2,25,29)(H,26,31)(H,27,28)
InChIKeyNWQYMCSBEVCUQE-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.87
Rot. Bonds10

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 4663993) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID4663993
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H23N3O6S/c25-21(29)18-11-12-34-22(18)27-20(28)15-32-23(30)19(13-16-7-3-1-4-8-16)26-24(31)33-14-17-9-5-2-6-10-17/h1-12,19H,13-15H2,(H2,25,29)(H,26,31)(H,27,28)
InChIKeyNWQYMCSBEVCUQE-UHFFFAOYSA-N
XLogP2.87
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554569
[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 98418794
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
N-[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 7831360
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[1-[(2-aminoacetyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22215001
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 4663993) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is NC(=O)c1ccsc1NC(=O)COC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is NWQYMCSBEVCUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c25-21(29)18-11-12-34-22(18)27-20(28)15-32-23(30)19(13-16-7-3-1-4-8-16)26-24(31)33-14-17-9-5-2-6-10-17/h1-12,19H,13-15H2,(H2,25,29)(H,26,31)(H,27,28).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 481.53 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 4663993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).