(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C31H38F2N8O4 — CID 56651068

IUPAC(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](n2cc(-c3cc(F)cc(F)c3)nn2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIInChI=1S/C31H38F2N8O4/c1-17(2)27(37-29(43)18(3)35-4)31(45)40-15-23(41-16-25(38-39-41)20-11-21(32)13-22(33)12-20)14-26(40)30(44)36-24(28(34)42)10-19-8-6-5-7-9-19/h5-9,11-13,16-18,23-24,26-27,35H,10,14-15H2,1-4H3,(H2,34,42)(H,36,44)(H,37,43)/t18-,23+,24-,26-,27-/m0/s1
InChIKeyWZLCIAGHTQBMOQ-WTVJXFCPSA-N
MW624.69 g/mol
LogP1.33
Rot. Bonds12

About (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 56651068) has the molecular formula C31H38F2N8O4 and a molecular weight of 624.69 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID56651068
Molecular FormulaC31H38F2N8O4
Molecular Weight624.69 g/mol
Exact Mass624.30
IUPAC Name(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](n2cc(-c3cc(F)cc(F)c3)nn2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIInChI=1S/C31H38F2N8O4/c1-17(2)27(37-29(43)18(3)35-4)31(45)40-15-23(41-16-25(38-39-41)20-11-21(32)13-22(33)12-20)14-26(40)30(44)36-24(28(34)42)10-19-8-6-5-7-9-19/h5-9,11-13,16-18,23-24,26-27,35H,10,14-15H2,1-4H3,(H2,34,42)(H,36,44)(H,37,43)/t18-,23+,24-,26-,27-/m0/s1
InChIKeyWZLCIAGHTQBMOQ-WTVJXFCPSA-N
XLogP1.33
TPSA164.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 56651069
(2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide
CID 56655186
(2S)-N-[(2S)-1-amino-3-[3-(2,6-dimethylphenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 56652442
(2S)-N-[(2S)-1-amino-3-[3-(3-nitrophenyl)phenyl]-1-oxopropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 56652093
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300554
(2S,4R)-N-[1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(4-fluorotriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170425283
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162340254
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
CID 164607744
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
(2S,5S,8S,11S,17S,20S,23S,26S)-4,19-bis[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-8,23-bis(naphthalen-2-ylmethyl)-6,9,21,24-tetraoxo-1,4,7,10,14,15,16,19,22,25,29,30-dodecazapentacyclo[26.2.1.12,5.113,16.117,20]tetratriaconta-13(33),14,28(31),29-tetraene-11,26-dicarboxylic acid
CID 71582339
(2S,5S,11S)-8-benzyl-4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]-6,9-dioxo-1,4,7,10,14,15-hexazatricyclo[11.2.1.12,5]heptadeca-13(16),14-diene-11-carboxylic acid
CID 71569686

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 56651068) is (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](n2cc(-c3cc(F)cc(F)c3)nn2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C.
What is the InChIKey of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WZLCIAGHTQBMOQ-WTVJXFCPSA-N. The full InChI is InChI=1S/C31H38F2N8O4/c1-17(2)27(37-29(43)18(3)35-4)31(45)40-15-23(41-16-25(38-39-41)20-11-21(32)13-22(33)12-20)14-26(40)30(44)36-24(28(34)42)10-19-8-6-5-7-9-19/h5-9,11-13,16-18,23-24,26-27,35H,10,14-15H2,1-4H3,(H2,34,42)(H,36,44)(H,37,43)/t18-,23+,24-,26-,27-/m0/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 624.69 g/mol, XLogP of 1.33, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[4-(3,5-difluorophenyl)triazol-1-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56651068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).