(3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide

C23H25N3O2S — CID 41306258

IUPAC(3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide
SMILESCCc1ccc([C@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C23H25N3O2S/c1-2-16-10-12-18(13-11-16)22(20-9-6-14-29-20)26-21(27)15-19(25-23(24)28)17-7-4-3-5-8-17/h3-14,19,22H,2,15H2,1H3,(H,26,27)(H3,24,25,28)/t19-,22-/m0/s1
InChIKeyCKCULNLPSNQIKX-UGKGYDQZSA-N
MW407.54 g/mol
LogP4.32
Rot. Bonds8

About (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide

(3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide (PubChem CID 41306258) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide
PubChem CID41306258
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide
SMILESCCc1ccc([C@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C23H25N3O2S/c1-2-16-10-12-18(13-11-16)22(20-9-6-14-29-20)26-21(27)15-19(25-23(24)28)17-7-4-3-5-8-17/h3-14,19,22H,2,15H2,1H3,(H,26,27)(H3,24,25,28)/t19-,22-/m0/s1
InChIKeyCKCULNLPSNQIKX-UGKGYDQZSA-N
XLogP4.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881
3-(carbamoylamino)-N-(4-ethylphenyl)-3-phenylpropanamide
CID 24605702
(2S)-N-carbamoyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-phenylacetamide
CID 8769458
3-(carbamoylamino)-N-(2-methyl-1-phenylpropyl)-3-thiophen-2-ylpropanamide
CID 134024602
2-ethoxy-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 60682552
ethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
CID 13090015
(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide
CID 32576695
N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-(2-methylphenoxy)acetamide
CID 7669993
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
(2R)-N-carbamoyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769399
(2R)-N-carbamoyl-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769401
ethyl 2-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylacetate
CID 9286941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide (CID 41306258) is (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide is CCc1ccc([C@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2cccs2)cc1.
What is the InChIKey of (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide?
The InChIKey is CKCULNLPSNQIKX-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-2-16-10-12-18(13-11-16)22(20-9-6-14-29-20)26-21(27)15-19(25-23(24)28)17-7-4-3-5-8-17/h3-14,19,22H,2,15H2,1H3,(H,26,27)(H3,24,25,28)/t19-,22-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide?
(3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide has a molecular weight of 407.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide is sourced from PubChem (CID 41306258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).