(2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C39H48F3N7O7S — CID 90458738

IUPAC(2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESC[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O
InChIInChI=1S/C39H48F3N7O7S/c1-22(50)36(53)49(19-24-16-44-17-28(24)42)34(35-46-30(26-13-25(40)9-10-27(26)41)20-47(35)18-23-7-5-4-6-8-23)39(2,3)15-32(51)45-11-12-48-33(52)14-31(37(48)54)57-21-29(43)38(55)56/h4-10,13,20,22,24,28-29,31,34,44,50H,11-12,14-19,21,43H2,1-3H3,(H,45,51)(H,55,56)/t22-,24-,28-,29-,31?,34-/m0/s1
InChIKeyPSPOKGJCJMVMOK-AQFBZCDNSA-N
MW815.92 g/mol
LogP2.49
Rot. Bonds18

About (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 90458738) has the molecular formula C39H48F3N7O7S and a molecular weight of 815.92 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID90458738
Molecular FormulaC39H48F3N7O7S
Molecular Weight815.92 g/mol
Exact Mass815.33
IUPAC Name(2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESC[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O
InChIInChI=1S/C39H48F3N7O7S/c1-22(50)36(53)49(19-24-16-44-17-28(24)42)34(35-46-30(26-13-25(40)9-10-27(26)41)20-47(35)18-23-7-5-4-6-8-23)39(2,3)15-32(51)45-11-12-48-33(52)14-31(37(48)54)57-21-29(43)38(55)56/h4-10,13,20,22,24,28-29,31,34,44,50H,11-12,14-19,21,43H2,1-3H3,(H,45,51)(H,55,56)/t22-,24-,28-,29-,31?,34-/m0/s1
InChIKeyPSPOKGJCJMVMOK-AQFBZCDNSA-N
XLogP2.49
TPSA200.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.92
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 90458738) is (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)CC(=O)NCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O.
What is the InChIKey of (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is PSPOKGJCJMVMOK-AQFBZCDNSA-N. The full InChI is InChI=1S/C39H48F3N7O7S/c1-22(50)36(53)49(19-24-16-44-17-28(24)42)34(35-46-30(26-13-25(40)9-10-27(26)41)20-47(35)18-23-7-5-4-6-8-23)39(2,3)15-32(51)45-11-12-48-33(52)14-31(37(48)54)57-21-29(43)38(55)56/h4-10,13,20,22,24,28-29,31,34,44,50H,11-12,14-19,21,43H2,1-3H3,(H,45,51)(H,55,56)/t22-,24-,28-,29-,31?,34-/m0/s1.
What are the key properties of (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 815.92 g/mol, XLogP of 2.49, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 90458738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).