3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C31H36N4O5S — CID 11467715

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2
InChIInChI=1S/C31H36N4O5S/c1-4-23-19-35-20-41(38,39)34(2)28-16-24(15-26(23)30(28)35)31(37)33-27(14-21-9-6-5-7-10-21)29(36)18-32-17-22-11-8-12-25(13-22)40-3/h5-13,15-16,19,27,29,32,36H,4,14,17-18,20H2,1-3H3,(H,33,37)/t27-,29+/m0/s1
InChIKeyBIFXFADRRVXKMW-LMSSTIIKSA-N
MW576.72 g/mol
LogP3.44
Rot. Bonds11

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 11467715) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID11467715
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2
InChIInChI=1S/C31H36N4O5S/c1-4-23-19-35-20-41(38,39)34(2)28-16-24(15-26(23)30(28)35)31(37)33-27(14-21-9-6-5-7-10-21)29(36)18-32-17-22-11-8-12-25(13-22)40-3/h5-13,15-16,19,27,29,32,36H,4,14,17-18,20H2,1-3H3,(H,33,37)/t27-,29+/m0/s1
InChIKeyBIFXFADRRVXKMW-LMSSTIIKSA-N
XLogP3.44
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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Related Compounds

N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
CID 9938431
6,6,5 Tricyclic sulfonamide, 27
CID 11178891
7,6,5 Tricyclic sulfonamide, 34
CID 11215318
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11215541
7,6,5 Tricyclic sulfonamide, 38
CID 11227304
6,6,5 Tricyclic sulfonamide, 23
CID 11227430
6,6,5 Tricyclic sulfonamide, 25
CID 11250223
7,6,5 Tricyclic sulfonamide, 35
CID 11444912
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11456237
7,6,5 Tricyclic sulfonamide, 36
CID 11467778
7,6,5 Tricyclic sulfonamide, 13
CID 11786748
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
CID 11204108

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 11467715) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is BIFXFADRRVXKMW-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-4-23-19-35-20-41(38,39)34(2)28-16-24(15-26(23)30(28)35)31(37)33-27(14-21-9-6-5-7-10-21)29(36)18-32-17-22-11-8-12-25(13-22)40-3/h5-13,15-16,19,27,29,32,36H,4,14,17-18,20H2,1-3H3,(H,33,37)/t27-,29+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11467715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).