N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide

C39H45F3N6O4 — CID 129043876

IUPACN-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1
InChIInChI=1S/C39H45F3N6O4/c1-5-25(2)36(45-37(49)26(3)43-4)39(51)48-22-34(52-33-16-12-30(42)13-17-33)20-32(48)21-46(19-18-27-6-8-28(40)9-7-27)38(50)35-23-47(24-44-35)31-14-10-29(41)11-15-31/h6-17,23-26,32,34,36,43H,5,18-22H2,1-4H3,(H,45,49)/t25-,26-,32-,34-,36-/m0/s1
InChIKeyANZABVSMNHKDMG-YQMPDZJDSA-N
MW718.82 g/mol
LogP5.16
Rot. Bonds15

About N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide

N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide (PubChem CID 129043876) has the molecular formula C39H45F3N6O4 and a molecular weight of 718.82 g/mol. Its IUPAC name is N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
PubChem CID129043876
Molecular FormulaC39H45F3N6O4
Molecular Weight718.82 g/mol
Exact Mass718.35
IUPAC NameN-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1
InChIInChI=1S/C39H45F3N6O4/c1-5-25(2)36(45-37(49)26(3)43-4)39(51)48-22-34(52-33-16-12-30(42)13-17-33)20-32(48)21-46(19-18-27-6-8-28(40)9-7-27)38(50)35-23-47(24-44-35)31-14-10-29(41)11-15-31/h6-17,23-26,32,34,36,43H,5,18-22H2,1-4H3,(H,45,49)/t25-,26-,32-,34-,36-/m0/s1
InChIKeyANZABVSMNHKDMG-YQMPDZJDSA-N
XLogP5.16
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.82
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide (CID 129043876) is N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1.
What is the InChIKey of N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The InChIKey is ANZABVSMNHKDMG-YQMPDZJDSA-N. The full InChI is InChI=1S/C39H45F3N6O4/c1-5-25(2)36(45-37(49)26(3)43-4)39(51)48-22-34(52-33-16-12-30(42)13-17-33)20-32(48)21-46(19-18-27-6-8-28(40)9-7-27)38(50)35-23-47(24-44-35)31-14-10-29(41)11-15-31/h6-17,23-26,32,34,36,43H,5,18-22H2,1-4H3,(H,45,49)/t25-,26-,32-,34-,36-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide has a molecular weight of 718.82 g/mol, XLogP of 5.16, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-(4-fluorophenoxy)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 129043876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).