11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

C31H37N3O4 — CID 110070433

IUPAC11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESO=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N[C@H](CO)Cc2ccccc2)OCCCCCN1
InChIInChI=1S/C31H37N3O4/c35-23-26(19-24-11-4-1-5-12-24)33-31(37)27-15-10-16-29-28(27)21-34(20-25-13-6-2-7-14-25)22-30(36)32-17-8-3-9-18-38-29/h1-2,4-7,10-16,26,35H,3,8-9,17-23H2,(H,32,36)(H,33,37)/t26-/m0/s1
InChIKeyFWSYSGGUDONLCR-SANMLTNESA-N
MW515.65 g/mol
LogP3.70
Rot. Bonds7

About 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 110070433) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID110070433
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESO=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N[C@H](CO)Cc2ccccc2)OCCCCCN1
InChIInChI=1S/C31H37N3O4/c35-23-26(19-24-11-4-1-5-12-24)33-31(37)27-15-10-16-29-28(27)21-34(20-25-13-6-2-7-14-25)22-30(36)32-17-8-3-9-18-38-29/h1-2,4-7,10-16,26,35H,3,8-9,17-23H2,(H,32,36)(H,33,37)/t26-/m0/s1
InChIKeyFWSYSGGUDONLCR-SANMLTNESA-N
XLogP3.70
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 110070433) is 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)N[C@H](CO)Cc2ccccc2)OCCCCCN1.
What is the InChIKey of 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is FWSYSGGUDONLCR-SANMLTNESA-N. The full InChI is InChI=1S/C31H37N3O4/c35-23-26(19-24-11-4-1-5-12-24)33-31(37)27-15-10-16-29-28(27)21-34(20-25-13-6-2-7-14-25)22-30(36)32-17-8-3-9-18-38-29/h1-2,4-7,10-16,26,35H,3,8-9,17-23H2,(H,32,36)(H,33,37)/t26-/m0/s1.
What are the key properties of 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 515.65 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 110070433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).