(2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide

C21H32N2O2S2 — CID 10047071

IUPAC(2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CCC[C@H]1S
InChIInChI=1S/C21H32N2O2S2/c1-14(2)12-19(27-18-11-7-10-17(18)26)21(25)23-16(20(24)22-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,26H,7,10-13H2,1-3H3,(H,22,24)(H,23,25)/t16-,17+,18-,19+/m0/s1
InChIKeyBEYZFJSVCHWLPP-ZSYWTGECSA-N
MW408.63 g/mol
LogP3.46
Rot. Bonds9

About (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide

(2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide (PubChem CID 10047071) has the molecular formula C21H32N2O2S2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide.

Molecular Properties

Compound Name(2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide
PubChem CID10047071
Molecular FormulaC21H32N2O2S2
Molecular Weight408.63 g/mol
Exact Mass408.19
IUPAC Name(2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CCC[C@H]1S
InChIInChI=1S/C21H32N2O2S2/c1-14(2)12-19(27-18-11-7-10-17(18)26)21(25)23-16(20(24)22-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,26H,7,10-13H2,1-3H3,(H,22,24)(H,23,25)/t16-,17+,18-,19+/m0/s1
InChIKeyBEYZFJSVCHWLPP-ZSYWTGECSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 53.46
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

(2R)-2-[(3S,4R)-1-acetyl-4-sulfanylpyrrolidin-3-yl]sulfanyl-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 73350414
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
(2S)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-phenylethanethioyl)amino]pentanamide
CID 18394512
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
CID 73081829
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide
CID 101384725
(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
methyl 4-[[4-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxo-3-sulfanylbutanoate
CID 18325205
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
methyl (3S,4S)-6-methyl-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-sulfanylheptanoate
CID 10453253
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide?
The IUPAC name of (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide (CID 10047071) is (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide.
What is the SMILES notation for (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide?
The canonical SMILES for (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)S[C@H]1CCC[C@H]1S.
What is the InChIKey of (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide?
The InChIKey is BEYZFJSVCHWLPP-ZSYWTGECSA-N. The full InChI is InChI=1S/C21H32N2O2S2/c1-14(2)12-19(27-18-11-7-10-17(18)26)21(25)23-16(20(24)22-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,26H,7,10-13H2,1-3H3,(H,22,24)(H,23,25)/t16-,17+,18-,19+/m0/s1.
What are the key properties of (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide?
(2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide has a molecular weight of 408.63 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(1S,2R)-2-sulfanylcyclopentyl]sulfanylpentanamide is sourced from PubChem (CID 10047071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).