(2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide

C40H38N4O6 — CID 132582307

IUPAC(2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
SMILESO=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1C(O)c1ccccc1
InChIInChI=1S/C40H38N4O6/c45-33(23-20-27-11-4-1-5-12-27)44-26-10-17-32(44)38(47)43-35-37(30-15-8-3-9-16-30)50-31-21-18-28(19-22-31)24-25-41-39(48)34(42-40(35)49)36(46)29-13-6-2-7-14-29/h1-9,11-16,18-25,32,34-37,46H,10,17,26H2,(H,41,48)(H,42,49)(H,43,47)/b23-20+,25-24-/t32-,34-,35-,36?,37-/m0/s1
InChIKeyXGCJAXQZVRIRNN-XCPUTBMDSA-N
MW670.77 g/mol
LogP4.31
Rot. Bonds7

About (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 132582307) has the molecular formula C40H38N4O6 and a molecular weight of 670.77 g/mol. Its IUPAC name is (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID132582307
Molecular FormulaC40H38N4O6
Molecular Weight670.77 g/mol
Exact Mass670.28
IUPAC Name(2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
SMILESO=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1C(O)c1ccccc1
InChIInChI=1S/C40H38N4O6/c45-33(23-20-27-11-4-1-5-12-27)44-26-10-17-32(44)38(47)43-35-37(30-15-8-3-9-16-30)50-31-21-18-28(19-22-31)24-25-41-39(48)34(42-40(35)49)36(46)29-13-6-2-7-14-29/h1-9,11-16,18-25,32,34-37,46H,10,17,26H2,(H,41,48)(H,42,49)(H,43,47)/b23-20+,25-24-/t32-,34-,35-,36?,37-/m0/s1
InChIKeyXGCJAXQZVRIRNN-XCPUTBMDSA-N
XLogP4.31
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.77
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide (CID 132582307) is (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide is O=C1N/C=C\c2ccc(cc2)O[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2C(=O)/C=C/c2ccccc2)C(=O)N[C@H]1C(O)c1ccccc1.
What is the InChIKey of (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is XGCJAXQZVRIRNN-XCPUTBMDSA-N. The full InChI is InChI=1S/C40H38N4O6/c45-33(23-20-27-11-4-1-5-12-27)44-26-10-17-32(44)38(47)43-35-37(30-15-8-3-9-16-30)50-31-21-18-28(19-22-31)24-25-41-39(48)34(42-40(35)49)36(46)29-13-6-2-7-14-29/h1-9,11-16,18-25,32,34-37,46H,10,17,26H2,(H,41,48)(H,42,49)(H,43,47)/b23-20+,25-24-/t32-,34-,35-,36?,37-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 670.77 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S,7S,10Z)-7-[hydroxy(phenyl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 132582307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).