1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H41F2N5O4 — CID 10100575

IUPAC1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCc2cccc(CC)n2)cc(-c2ncco2)c1
InChIInChI=1S/C35H41F2N5O4/c1-4-11-42(12-5-2)35(44)26-18-24(17-25(19-26)34-39-10-13-46-34)33(43)41-32(16-23-14-27(36)20-28(37)15-23)31(38)22-45-21-30-9-7-8-29(6-3)40-30/h7-10,13-15,17-20,31-32H,4-6,11-12,16,21-22,38H2,1-3H3,(H,41,43)/t31?,32-/m0/s1
InChIKeyNQDLOKONVMOVQO-JYUUXGOASA-N
MW633.74 g/mol
LogP5.72
Rot. Bonds16

About 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10100575) has the molecular formula C35H41F2N5O4 and a molecular weight of 633.74 g/mol. Its IUPAC name is 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10100575
Molecular FormulaC35H41F2N5O4
Molecular Weight633.74 g/mol
Exact Mass633.31
IUPAC Name1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCc2cccc(CC)n2)cc(-c2ncco2)c1
InChIInChI=1S/C35H41F2N5O4/c1-4-11-42(12-5-2)35(44)26-18-24(17-25(19-26)34-39-10-13-46-34)33(43)41-32(16-23-14-27(36)20-28(37)15-23)31(38)22-45-21-30-9-7-8-29(6-3)40-30/h7-10,13-15,17-20,31-32H,4-6,11-12,16,21-22,38H2,1-3H3,(H,41,43)/t31?,32-/m0/s1
InChIKeyNQDLOKONVMOVQO-JYUUXGOASA-N
XLogP5.72
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10100575) is 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCc2cccc(CC)n2)cc(-c2ncco2)c1.
What is the InChIKey of 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is NQDLOKONVMOVQO-JYUUXGOASA-N. The full InChI is InChI=1S/C35H41F2N5O4/c1-4-11-42(12-5-2)35(44)26-18-24(17-25(19-26)34-39-10-13-46-34)33(43)41-32(16-23-14-27(36)20-28(37)15-23)31(38)22-45-21-30-9-7-8-29(6-3)40-30/h7-10,13-15,17-20,31-32H,4-6,11-12,16,21-22,38H2,1-3H3,(H,41,43)/t31?,32-/m0/s1.
What are the key properties of 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 633.74 g/mol, XLogP of 5.72, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(6-ethyl-2-pyridinyl)methoxy]butan-2-yl]-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10100575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).