1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H45F2N3O3 — CID 10210656

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CCNCc2ccccc2CC)c1
InChIInChI=1S/C35H45F2N3O3/c1-5-14-40(15-6-2)35(43)29-17-24(4)16-28(21-29)34(42)39-32(20-25-18-30(36)22-31(37)19-25)33(41)12-13-38-23-27-11-9-8-10-26(27)7-3/h8-11,16-19,21-22,32-33,38,41H,5-7,12-15,20,23H2,1-4H3,(H,39,42)/t32-,33+/m0/s1
InChIKeyCJIQAMGBVDZISS-JHOUSYSJSA-N
MW593.76 g/mol
LogP5.98
Rot. Bonds16

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10210656) has the molecular formula C35H45F2N3O3 and a molecular weight of 593.76 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10210656
Molecular FormulaC35H45F2N3O3
Molecular Weight593.76 g/mol
Exact Mass593.34
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CCNCc2ccccc2CC)c1
InChIInChI=1S/C35H45F2N3O3/c1-5-14-40(15-6-2)35(43)29-17-24(4)16-28(21-29)34(42)39-32(20-25-18-30(36)22-31(37)19-25)33(41)12-13-38-23-27-11-9-8-10-26(27)7-3/h8-11,16-19,21-22,32-33,38,41H,5-7,12-15,20,23H2,1-4H3,(H,39,42)/t32-,33+/m0/s1
InChIKeyCJIQAMGBVDZISS-JHOUSYSJSA-N
XLogP5.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10210656) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CCNCc2ccccc2CC)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is CJIQAMGBVDZISS-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H45F2N3O3/c1-5-14-40(15-6-2)35(43)29-17-24(4)16-28(21-29)34(42)39-32(20-25-18-30(36)22-31(37)19-25)33(41)12-13-38-23-27-11-9-8-10-26(27)7-3/h8-11,16-19,21-22,32-33,38,41H,5-7,12-15,20,23H2,1-4H3,(H,39,42)/t32-,33+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 593.76 g/mol, XLogP of 5.98, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-5-[(2-ethylphenyl)methylamino]-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10210656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).