(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide

C21H26N2O2S2 — CID 101384725

IUPAC(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)SCCS
InChIInChI=1S/C21H26N2O2S2/c1-22-20(24)18(14-16-8-4-2-5-9-16)23-21(25)19(27-13-12-26)15-17-10-6-3-7-11-17/h2-11,18-19,26H,12-15H2,1H3,(H,22,24)(H,23,25)/t18-,19+/m0/s1
InChIKeyKKYMDHXAHDVBMY-RBUKOAKNSA-N
MW402.59 g/mol
LogP2.73
Rot. Bonds10

About (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide

(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide (PubChem CID 101384725) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide
PubChem CID101384725
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Name(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)SCCS
InChIInChI=1S/C21H26N2O2S2/c1-22-20(24)18(14-16-8-4-2-5-9-16)23-21(25)19(27-13-12-26)15-17-10-6-3-7-11-17/h2-11,18-19,26H,12-15H2,1H3,(H,22,24)(H,23,25)/t18-,19+/m0/s1
InChIKeyKKYMDHXAHDVBMY-RBUKOAKNSA-N
XLogP2.73
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 143986713
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide
CID 10047071
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
CID 73081829
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide?
The IUPAC name of (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide (CID 101384725) is (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide?
The canonical SMILES for (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)SCCS.
What is the InChIKey of (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide?
The InChIKey is KKYMDHXAHDVBMY-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-22-20(24)18(14-16-8-4-2-5-9-16)23-21(25)19(27-13-12-26)15-17-10-6-3-7-11-17/h2-11,18-19,26H,12-15H2,1H3,(H,22,24)(H,23,25)/t18-,19+/m0/s1.
What are the key properties of (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide?
(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide has a molecular weight of 402.59 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide is sourced from PubChem (CID 101384725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).