(3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide

C34H39N5O3S — CID 143145582

IUPAC(3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide
SMILESCSCC[C@H]1/C2=C\C=C/C=C\C(=C/C=O)C(c3ccccc3)CN2C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C34H39N5O3S/c1-36-25-33(41)38-31(19-21-43-2)30-17-11-5-10-16-28(18-20-40)29(27-14-8-4-9-15-27)23-37(30)24-32(38)39(36)34(42)35-22-26-12-6-3-7-13-26/h3-18,20,29,31-32H,19,21-25H2,1-2H3,(H,35,42)/b11-5-,16-10-,28-18+,30-17+/t29?,31-,32-/m0/s1
InChIKeyPOQYQWQYEWVZMW-ZHZJRYPRSA-N
MW597.79 g/mol
LogP4.57
Rot. Bonds7

About (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide

(3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide (PubChem CID 143145582) has the molecular formula C34H39N5O3S and a molecular weight of 597.79 g/mol. Its IUPAC name is (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide.

Molecular Properties

Compound Name(3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide
PubChem CID143145582
Molecular FormulaC34H39N5O3S
Molecular Weight597.79 g/mol
Exact Mass597.28
IUPAC Name(3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide
SMILESCSCC[C@H]1/C2=C\C=C/C=C\C(=C/C=O)C(c3ccccc3)CN2C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C34H39N5O3S/c1-36-25-33(41)38-31(19-21-43-2)30-17-11-5-10-16-28(18-20-40)29(27-14-8-4-9-15-27)23-37(30)24-32(38)39(36)34(42)35-22-26-12-6-3-7-13-26/h3-18,20,29,31-32H,19,21-25H2,1-2H3,(H,35,42)/b11-5-,16-10-,28-18+,30-17+/t29?,31-,32-/m0/s1
InChIKeyPOQYQWQYEWVZMW-ZHZJRYPRSA-N
XLogP4.57
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.79
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-8-cyclopentyl-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11561657
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CID 88871118
N-benzyl-2-methyl-6-(2-methylsulfanylethyl)-8-naphthalen-2-yl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66787739
8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788392
(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955931
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89355325
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889610
N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788590
(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889803
(6S,9aS)-N-benzyl-8-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
(6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145354
(6S,9aS)-N,6-dibenzyl-2-methyl-4,7-dioxo-8-(2-phenylmethoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889110

Frequently Asked Questions

What is the IUPAC name of (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide?
The IUPAC name of (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide (CID 143145582) is (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide.
What is the SMILES notation for (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide?
The canonical SMILES for (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide is CSCC[C@H]1/C2=C\C=C/C=C\C(=C/C=O)C(c3ccccc3)CN2C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.
What is the InChIKey of (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide?
The InChIKey is POQYQWQYEWVZMW-ZHZJRYPRSA-N. The full InChI is InChI=1S/C34H39N5O3S/c1-36-25-33(41)38-31(19-21-43-2)30-17-11-5-10-16-28(18-20-40)29(27-14-8-4-9-15-27)23-37(30)24-32(38)39(36)34(42)35-22-26-12-6-3-7-13-26/h3-18,20,29,31-32H,19,21-25H2,1-2H3,(H,35,42)/b11-5-,16-10-,28-18+,30-17+/t29?,31-,32-/m0/s1.
What are the key properties of (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide?
(3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide has a molecular weight of 597.79 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10E,12Z,14Z,16E)-N-benzyl-5-methyl-9-(2-methylsulfanylethyl)-7-oxo-16-(2-oxoethylidene)-17-phenyl-1,4,5,8-tetrazatricyclo[8.8.0.03,8]octadeca-10,12,14-triene-4-carboxamide is sourced from PubChem (CID 143145582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).