(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide

C25H27N3O2 — CID 32576695

IUPAC(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide
SMILESCc1ccc([C@@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C25H27N3O2/c1-17-13-14-21(15-18(17)2)24(20-11-7-4-8-12-20)28-23(29)16-22(27-25(26)30)19-9-5-3-6-10-19/h3-15,22,24H,16H2,1-2H3,(H,28,29)(H3,26,27,30)/t22-,24-/m0/s1
InChIKeyPSEYSWGIMFUINN-UPVQGACJSA-N
MW401.51 g/mol
LogP4.31
Rot. Bonds7

About (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide

(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide (PubChem CID 32576695) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide
PubChem CID32576695
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide
SMILESCc1ccc([C@@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C25H27N3O2/c1-17-13-14-21(15-18(17)2)24(20-11-7-4-8-12-20)28-23(29)16-22(27-25(26)30)19-9-5-3-6-10-19/h3-15,22,24H,16H2,1-2H3,(H,28,29)(H3,26,27,30)/t22-,24-/m0/s1
InChIKeyPSEYSWGIMFUINN-UPVQGACJSA-N
XLogP4.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dimethylphenyl)-phenylmethyl]butanamide
CID 43011406
(3S)-3-(carbamoylamino)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-3-phenylpropanamide
CID 41306258
(3S)-3-(carbamoylamino)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-phenylpropanamide
CID 26082762
N-[(R)-(3,4-dimethylphenyl)-phenylmethyl]-2-thiophen-2-ylacetamide
CID 32576120
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
N-[4-[[(R)-(3,4-dimethylphenyl)-phenylmethyl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 32576772
(3R)-3-acetamido-N-(3,4-dimethylphenyl)-3-phenylpropanamide
CID 8743897
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
3-(3,4-dimethylphenyl)-N-[(4-methylphenyl)-phenylmethyl]propanamide
CID 133186877
(3R)-3-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-3-phenylpropanamide
CID 41172294
N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]pyridine-4-carboxamide
CID 26177693
(3S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(carbamoylamino)-3-phenylpropanamide
CID 26132466

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide (CID 32576695) is (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide is Cc1ccc([C@@H](NC(=O)C[C@H](NC(N)=O)c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide?
The InChIKey is PSEYSWGIMFUINN-UPVQGACJSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-13-14-21(15-18(17)2)24(20-11-7-4-8-12-20)28-23(29)16-22(27-25(26)30)19-9-5-3-6-10-19/h3-15,22,24H,16H2,1-2H3,(H,28,29)(H3,26,27,30)/t22-,24-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide?
(3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide has a molecular weight of 401.51 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]-3-phenylpropanamide is sourced from PubChem (CID 32576695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).