(4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide

C32H36F4N4O3 — CID 25066444

IUPAC(4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESCC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIInChI=1S/C32H36F4N4O3/c1-32(2,3)22-6-4-5-19(7-22)15-37-16-29(41)27(12-20-8-23(33)13-24(34)9-20)38-30(42)28-18-40(31(43)39-28)17-21-10-25(35)14-26(36)11-21/h4-11,13-14,27-29,37,41H,12,15-18H2,1-3H3,(H,38,42)(H,39,43)/t27-,28-,29+/m0/s1
InChIKeyAJVQSIIGUPEAOP-YTCPBCGMSA-N
MW600.66 g/mol
LogP4.31
Rot. Bonds11

About (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 25066444) has the molecular formula C32H36F4N4O3 and a molecular weight of 600.66 g/mol. Its IUPAC name is (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID25066444
Molecular FormulaC32H36F4N4O3
Molecular Weight600.66 g/mol
Exact Mass600.27
IUPAC Name(4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESCC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1
InChIInChI=1S/C32H36F4N4O3/c1-32(2,3)22-6-4-5-19(7-22)15-37-16-29(41)27(12-20-8-23(33)13-24(34)9-20)38-30(42)28-18-40(31(43)39-28)17-21-10-25(35)14-26(36)11-21/h4-11,13-14,27-29,37,41H,12,15-18H2,1-3H3,(H,38,42)(H,39,43)/t27-,28-,29+/m0/s1
InChIKeyAJVQSIIGUPEAOP-YTCPBCGMSA-N
XLogP4.31
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.66
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide (CID 25066444) is (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is CC(C)(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CN(Cc3cc(F)cc(F)c3)C(=O)N2)c1.
What is the InChIKey of (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is AJVQSIIGUPEAOP-YTCPBCGMSA-N. The full InChI is InChI=1S/C32H36F4N4O3/c1-32(2,3)22-6-4-5-19(7-22)15-37-16-29(41)27(12-20-8-23(33)13-24(34)9-20)38-30(42)28-18-40(31(43)39-28)17-21-10-25(35)14-26(36)11-21/h4-11,13-14,27-29,37,41H,12,15-18H2,1-3H3,(H,38,42)(H,39,43)/t27-,28-,29+/m0/s1.
What are the key properties of (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 600.66 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-[(3,5-difluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 25066444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).