1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H43F2N3O4 — CID 10121628

IUPAC1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C35H43F2N3O4/c1-4-15-40(16-5-2)35(44)28-14-10-13-27(20-28)34(43)39-31(19-25-17-29(36)22-30(37)18-25)32(41)21-26(6-3)33(42)38-23-24-11-8-7-9-12-24/h7-14,17-18,20,22,26,31-32,41H,4-6,15-16,19,21,23H2,1-3H3,(H,38,42)(H,39,43)/t26-,31+,32+/m1/s1
InChIKeyCERYXSCNSXHXDY-GWTOPCPNSA-N
MW607.74 g/mol
LogP5.66
Rot. Bonds16

About 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10121628) has the molecular formula C35H43F2N3O4 and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10121628
Molecular FormulaC35H43F2N3O4
Molecular Weight607.74 g/mol
Exact Mass607.32
IUPAC Name1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C35H43F2N3O4/c1-4-15-40(16-5-2)35(44)28-14-10-13-27(20-28)34(43)39-31(19-25-17-29(36)22-30(37)18-25)32(41)21-26(6-3)33(42)38-23-24-11-8-7-9-12-24/h7-14,17-18,20,22,26,31-32,41H,4-6,15-16,19,21,23H2,1-3H3,(H,38,42)(H,39,43)/t26-,31+,32+/m1/s1
InChIKeyCERYXSCNSXHXDY-GWTOPCPNSA-N
XLogP5.66
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10121628) is 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCc2ccccc2)c1.
What is the InChIKey of 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is CERYXSCNSXHXDY-GWTOPCPNSA-N. The full InChI is InChI=1S/C35H43F2N3O4/c1-4-15-40(16-5-2)35(44)28-14-10-13-27(20-28)34(43)39-31(19-25-17-29(36)22-30(37)18-25)32(41)21-26(6-3)33(42)38-23-24-11-8-7-9-12-24/h7-14,17-18,20,22,26,31-32,41H,4-6,15-16,19,21,23H2,1-3H3,(H,38,42)(H,39,43)/t26-,31+,32+/m1/s1.
What are the key properties of 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 607.74 g/mol, XLogP of 5.66, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3-hydroxyheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10121628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).