1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide

C34H38F2N4O4 — CID 10232509

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N(CC)CC)cc(-c3ncco3)c2)c1
InChIInChI=1S/C34H38F2N4O4/c1-4-22-8-7-9-23(12-22)20-37-21-31(41)30(15-24-13-28(35)19-29(36)14-24)39-32(42)25-16-26(33-38-10-11-44-33)18-27(17-25)34(43)40(5-2)6-3/h7-14,16-19,30-31,37,41H,4-6,15,20-21H2,1-3H3,(H,39,42)/t30-,31+/m0/s1
InChIKeyOZWPGXCVCDQMKE-IOWSJCHKSA-N
MW604.70 g/mol
LogP5.16
Rot. Bonds14

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 10232509) has the molecular formula C34H38F2N4O4 and a molecular weight of 604.70 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID10232509
Molecular FormulaC34H38F2N4O4
Molecular Weight604.70 g/mol
Exact Mass604.29
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N(CC)CC)cc(-c3ncco3)c2)c1
InChIInChI=1S/C34H38F2N4O4/c1-4-22-8-7-9-23(12-22)20-37-21-31(41)30(15-24-13-28(35)19-29(36)14-24)39-32(42)25-16-26(33-38-10-11-44-33)18-27(17-25)34(43)40(5-2)6-3/h7-14,16-19,30-31,37,41H,4-6,15,20-21H2,1-3H3,(H,39,42)/t30-,31+/m0/s1
InChIKeyOZWPGXCVCDQMKE-IOWSJCHKSA-N
XLogP5.16
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide (CID 10232509) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N(CC)CC)cc(-c3ncco3)c2)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is OZWPGXCVCDQMKE-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H38F2N4O4/c1-4-22-8-7-9-23(12-22)20-37-21-31(41)30(15-24-13-28(35)19-29(36)14-24)39-32(42)25-16-26(33-38-10-11-44-33)18-27(17-25)34(43)40(5-2)6-3/h7-14,16-19,30-31,37,41H,4-6,15,20-21H2,1-3H3,(H,39,42)/t30-,31+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 604.70 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-diethyl-5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 10232509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).