(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide

C23H39F2N5O6 — CID 167203421

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)F)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C23H39F2N5O6/c1-11(2)9-15(20(33)28-14(18(26)31)10-13-7-8-27-19(13)32)29-21(34)16(30-22(35)17(24)25)12(3)36-23(4,5)6/h11-17H,7-10H2,1-6H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t12-,13+,14+,15+,16+/m1/s1
InChIKeyUJKKBRNUMGXJDX-YXMSTPNBSA-N
MW519.59 g/mol
LogP-0.03
Rot. Bonds13

About (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide (PubChem CID 167203421) has the molecular formula C23H39F2N5O6 and a molecular weight of 519.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
PubChem CID167203421
Molecular FormulaC23H39F2N5O6
Molecular Weight519.59 g/mol
Exact Mass519.29
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)F)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C23H39F2N5O6/c1-11(2)9-15(20(33)28-14(18(26)31)10-13-7-8-27-19(13)32)29-21(34)16(30-22(35)17(24)25)12(3)36-23(4,5)6/h11-17H,7-10H2,1-6H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t12-,13+,14+,15+,16+/m1/s1
InChIKeyUJKKBRNUMGXJDX-YXMSTPNBSA-N
XLogP-0.03
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
CID 167203423
(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(2,2,2-trifluoroethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 175639598
(2S,3R)-N-[(2S)-1-[[(1S,2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 175639604
1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 134297599
N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 134297630
1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 134297643
(2S)-N-[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-2-[[2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide
CID 166156987
(2S,3R)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167481322
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481502
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-3,4,4-trimethyl-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxamide
CID 167481596
(2S,3R)-N-[(2R)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-fluorocyclopropyl)-1-oxopropan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167482353
(2S,3R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxamide
CID 169193745

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide (CID 167203421) is (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(F)F)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide?
The InChIKey is UJKKBRNUMGXJDX-YXMSTPNBSA-N. The full InChI is InChI=1S/C23H39F2N5O6/c1-11(2)9-15(20(33)28-14(18(26)31)10-13-7-8-27-19(13)32)29-21(34)16(30-22(35)17(24)25)12(3)36-23(4,5)6/h11-17H,7-10H2,1-6H3,(H2,26,31)(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t12-,13+,14+,15+,16+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide has a molecular weight of 519.59 g/mol, XLogP of -0.03, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(2S,3R)-2-[(2,2-difluoroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 167203421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).