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

C26H34N4O4S — CID 11478322

IUPAC3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
SMILESCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIInChI=1S/C26H34N4O4S/c1-4-27-16-24(31)21(13-18-9-7-6-8-10-18)28-26(32)20-14-22-25-19(11-12-35(33,34)29(22)3)17-30(5-2)23(25)15-20/h6-10,14-15,17,21,24,27,31H,4-5,11-13,16H2,1-3H3,(H,28,32)/t21-,24+/m0/s1
InChIKeyOTTLWNIOFJDSBI-XUZZJYLKSA-N
MW498.65 g/mol
LogP2.29
Rot. Bonds9

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

3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 11478322) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
PubChem CID11478322
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
SMILESCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIInChI=1S/C26H34N4O4S/c1-4-27-16-24(31)21(13-18-9-7-6-8-10-18)28-26(32)20-14-22-25-19(11-12-35(33,34)29(22)3)17-30(5-2)23(25)15-20/h6-10,14-15,17,21,24,27,31H,4-5,11-13,16H2,1-3H3,(H,28,32)/t21-,24+/m0/s1
InChIKeyOTTLWNIOFJDSBI-XUZZJYLKSA-N
XLogP2.29
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 11478322) is 3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?
The InChIKey is OTTLWNIOFJDSBI-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-4-27-16-24(31)21(13-18-9-7-6-8-10-18)28-26(32)20-14-22-25-19(11-12-35(33,34)29(22)3)17-30(5-2)23(25)15-20/h6-10,14-15,17,21,24,27,31H,4-5,11-13,16H2,1-3H3,(H,28,32)/t21-,24+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?
3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 2.29, 9 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)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11478322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).