(9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

C36H38N4O4 — CID 102341191

IUPAC(9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C36H38N4O4/c1-24-13-15-26(16-14-24)23-38-35(42)33-22-28-10-6-12-30(20-28)44-29-11-5-9-27(19-29)21-31(37)34(41)39-32(36(43)40-33)18-17-25-7-3-2-4-8-25/h2-16,19-20,31-33H,17-18,21-23,37H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32-,33-/m0/s1
InChIKeyKOELDDBGBPRSEI-ZDCRTTOTSA-N
MW590.72 g/mol
LogP4.13
Rot. Bonds6

About (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

(9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (PubChem CID 102341191) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
PubChem CID102341191
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC Name(9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1
InChIInChI=1S/C36H38N4O4/c1-24-13-15-26(16-14-24)23-38-35(42)33-22-28-10-6-12-30(20-28)44-29-11-5-9-27(19-29)21-31(37)34(41)39-32(36(43)40-33)18-17-25-7-3-2-4-8-25/h2-16,19-20,31-33H,17-18,21-23,37H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32-,33-/m0/s1
InChIKeyKOELDDBGBPRSEI-ZDCRTTOTSA-N
XLogP4.13
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The IUPAC name of (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (CID 102341191) is (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.
What is the SMILES notation for (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The canonical SMILES for (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is Cc1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N)C(=O)N[C@@H](CCc3ccccc3)C(=O)N2)cc1.
What is the InChIKey of (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The InChIKey is KOELDDBGBPRSEI-ZDCRTTOTSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-24-13-15-26(16-14-24)23-38-35(42)33-22-28-10-6-12-30(20-28)44-29-11-5-9-27(19-29)21-31(37)34(41)39-32(36(43)40-33)18-17-25-7-3-2-4-8-25/h2-16,19-20,31-33H,17-18,21-23,37H2,1H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32-,33-/m0/s1.
What are the key properties of (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
(9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide has a molecular weight of 590.72 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-15-amino-N-[(4-methylphenyl)methyl]-11,14-dioxo-12-(2-phenylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is sourced from PubChem (CID 102341191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).