3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

C32H38N4O4S — CID 11456326

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4ccccc4C)cc13)N(C)S(=O)(=O)CC2
InChIInChI=1S/C32H38N4O4S/c1-4-24-21-36-14-15-41(39,40)35(3)29-18-26(17-27(24)31(29)36)32(38)34-28(16-23-11-6-5-7-12-23)30(37)20-33-19-25-13-9-8-10-22(25)2/h5-13,17-18,21,28,30,33,37H,4,14-16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1
InChIKeyWOMRPPRIHDQNOD-MFMCTBQISA-N
MW574.75 g/mol
LogP3.78
Rot. Bonds10

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (PubChem CID 11456326) has the molecular formula C32H38N4O4S and a molecular weight of 574.75 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
PubChem CID11456326
Molecular FormulaC32H38N4O4S
Molecular Weight574.75 g/mol
Exact Mass574.26
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4ccccc4C)cc13)N(C)S(=O)(=O)CC2
InChIInChI=1S/C32H38N4O4S/c1-4-24-21-36-14-15-41(39,40)35(3)29-18-26(17-27(24)31(29)36)32(38)34-28(16-23-11-6-5-7-12-23)30(37)20-33-19-25-13-9-8-10-22(25)2/h5-13,17-18,21,28,30,33,37H,4,14-16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1
InChIKeyWOMRPPRIHDQNOD-MFMCTBQISA-N
XLogP3.78
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.75
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (CID 11456326) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4ccccc4C)cc13)N(C)S(=O)(=O)CC2.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The InChIKey is WOMRPPRIHDQNOD-MFMCTBQISA-N. The full InChI is InChI=1S/C32H38N4O4S/c1-4-24-21-36-14-15-41(39,40)35(3)29-18-26(17-27(24)31(29)36)32(38)34-28(16-23-11-6-5-7-12-23)30(37)20-33-19-25-13-9-8-10-22(25)2/h5-13,17-18,21,28,30,33,37H,4,14-16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(2-methylphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11456326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).