(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C30H36N6O4 — CID 163300568

IUPAC(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIInChI=1S/C30H36N6O4/c1-18(2)27(36-17-25(33-34-36)22-12-13-22)30(40)35-16-23(37)15-26(35)29(39)32-24(28(31)38)14-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18,22-24,26-27,37H,12-16H2,1-2H3,(H2,31,38)(H,32,39)/t23-,24-,26+,27+/m1/s1
InChIKeyONVKLPZAABEJOY-KAHCWPQKSA-N
MW544.66 g/mol
LogP2.19
Rot. Bonds10

About (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163300568) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163300568
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIInChI=1S/C30H36N6O4/c1-18(2)27(36-17-25(33-34-36)22-12-13-22)30(40)35-16-23(37)15-26(35)29(39)32-24(28(31)38)14-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18,22-24,26-27,37H,12-16H2,1-2H3,(H2,31,38)(H,32,39)/t23-,24-,26+,27+/m1/s1
InChIKeyONVKLPZAABEJOY-KAHCWPQKSA-N
XLogP2.19
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 14a
CID 44237047
2-[(9S,12S,18S)-9-benzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
CID 89570664
WO2022103411, Example S10
CID 163300687
WO2022103411, Example S11
CID 163300723
WO2022103411, Example S9
CID 164607739
WO2022103411, Example S31
CID 164607744
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[4-(4-phenylphenyl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 44449415
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-[4-(3-phenylpropyl)triazol-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 86763277
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[1-(8-phenyloctyl)triazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 168285900
WO2022103411, Example S17
CID 163300628
WO2022103411, Example S16
CID 163300658
WO2022103411, Example S41
CID 163300589

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163300568) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ONVKLPZAABEJOY-KAHCWPQKSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-18(2)27(36-17-25(33-34-36)22-12-13-22)30(40)35-16-23(37)15-26(35)29(39)32-24(28(31)38)14-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,17-18,22-24,26-27,37H,12-16H2,1-2H3,(H2,31,38)(H,32,39)/t23-,24-,26+,27+/m1/s1.
What are the key properties of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163300568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).