(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide

C28H37FN4O4S — CID 124928898

IUPAC(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H37FN4O4S/c1-19(2)15-24(32-27(36)23(31-18-34)13-14-38-3)28(37)33-25(16-20-7-5-4-6-8-20)26(35)30-17-21-9-11-22(29)12-10-21/h4-12,18-19,23-25H,13-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)/t23-,24-,25+/m0/s1
InChIKeyABCCPEXHAJFNOT-CCDWMCETSA-N
MW544.69 g/mol
LogP2.57
Rot. Bonds16

About (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide

(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide (PubChem CID 124928898) has the molecular formula C28H37FN4O4S and a molecular weight of 544.69 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
PubChem CID124928898
Molecular FormulaC28H37FN4O4S
Molecular Weight544.69 g/mol
Exact Mass544.25
IUPAC Name(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H37FN4O4S/c1-19(2)15-24(32-27(36)23(31-18-34)13-14-38-3)28(37)33-25(16-20-7-5-4-6-8-20)26(35)30-17-21-9-11-22(29)12-10-21/h4-12,18-19,23-25H,13-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)/t23-,24-,25+/m0/s1
InChIKeyABCCPEXHAJFNOT-CCDWMCETSA-N
XLogP2.57
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid
CID 10345862
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide
CID 144951043
methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 15172468
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid
CID 144951064

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide (CID 124928898) is (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide is CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide?
The InChIKey is ABCCPEXHAJFNOT-CCDWMCETSA-N. The full InChI is InChI=1S/C28H37FN4O4S/c1-19(2)15-24(32-27(36)23(31-18-34)13-14-38-3)28(37)33-25(16-20-7-5-4-6-8-20)26(35)30-17-21-9-11-22(29)12-10-21/h4-12,18-19,23-25H,13-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)(H,33,37)/t23-,24-,25+/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 544.69 g/mol, XLogP of 2.57, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 124928898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).