1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H42F2N4O5 — CID 45271465

IUPAC1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\O)c1
InChIInChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)34(43)27-17-25(22(3)39-44)16-26(18-27)33(42)38-31(15-24-12-28(35)19-29(36)13-24)32(41)21-37-20-23-8-7-9-30(14-23)45-4/h7-9,12-14,16-19,31-32,37,41,44H,5-6,10-11,15,20-21H2,1-4H3,(H,38,42)/b39-22-/t31-,32+/m0/s1
InChIKeyYQQDWRLQYHCVKI-RCCJQNJZSA-N
MW624.73 g/mol
LogP4.93
Rot. Bonds16

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 45271465) has the molecular formula C34H42F2N4O5 and a molecular weight of 624.73 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID45271465
Molecular FormulaC34H42F2N4O5
Molecular Weight624.73 g/mol
Exact Mass624.31
IUPAC Name1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\O)c1
InChIInChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)34(43)27-17-25(22(3)39-44)16-26(18-27)33(42)38-31(15-24-12-28(35)19-29(36)13-24)32(41)21-37-20-23-8-7-9-30(14-23)45-4/h7-9,12-14,16-19,31-32,37,41,44H,5-6,10-11,15,20-21H2,1-4H3,(H,38,42)/b39-22-/t31-,32+/m0/s1
InChIKeyYQQDWRLQYHCVKI-RCCJQNJZSA-N
XLogP4.93
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.73
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 45271465) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-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@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\O)c1.
What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is YQQDWRLQYHCVKI-RCCJQNJZSA-N. The full InChI is InChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)34(43)27-17-25(22(3)39-44)16-26(18-27)33(42)38-31(15-24-12-28(35)19-29(36)13-24)32(41)21-37-20-23-8-7-9-30(14-23)45-4/h7-9,12-14,16-19,31-32,37,41,44H,5-6,10-11,15,20-21H2,1-4H3,(H,38,42)/b39-22-/t31-,32+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 624.73 g/mol, XLogP of 4.93, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 45271465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).