3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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

C27H32N4O4S — CID 11295146

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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
SMILESC#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIInChI=1S/C27H32N4O4S/c1-4-12-28-17-25(32)22(14-19-9-7-6-8-10-19)29-27(33)21-15-23-26-20(11-13-36(34,35)30(23)3)18-31(5-2)24(26)16-21/h1,6-10,15-16,18,22,25,28,32H,5,11-14,17H2,2-3H3,(H,29,33)/t22-,25+/m0/s1
InChIKeyBQPQSYLPPXUPAF-WIOPSUGQSA-N
MW508.64 g/mol
LogP1.91
Rot. Bonds9

About 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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 11295146) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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 CID11295146
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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
SMILESC#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIInChI=1S/C27H32N4O4S/c1-4-12-28-17-25(32)22(14-19-9-7-6-8-10-19)29-27(33)21-15-23-26-20(11-13-36(34,35)30(23)3)18-31(5-2)24(26)16-21/h1,6-10,15-16,18,22,25,28,32H,5,11-14,17H2,2-3H3,(H,29,33)/t22-,25+/m0/s1
InChIKeyBQPQSYLPPXUPAF-WIOPSUGQSA-N
XLogP1.91
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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 with MolForge

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Related Compounds

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-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 11157167
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11168125
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-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 11180403
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(3,3,3-trifluoropropylamino)butan-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 11192316
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11215541
7,6,5 Tricyclic sulfonamide, 38
CID 11227304
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
CID 11238286
3-ethyl-N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
CID 11238352
3-ethyl-N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11284421
3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11295726
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-7-Ethyl-1-Methyl-3,4-Dihydro-1h-[1,2,5]thiadiazepino[3,4,5-Hi]indole-9-Carboxamide 2,2-Dioxide
CID 11296859
N-[(2S,3R)-4-[(2,6-dimethylheptan-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11308212

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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 11295146) is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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 C#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)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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 BQPQSYLPPXUPAF-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-4-12-28-17-25(32)22(14-19-9-7-6-8-10-19)29-27(33)21-15-23-26-20(11-13-36(34,35)30(23)3)18-31(5-2)24(26)16-21/h1,6-10,15-16,18,22,25,28,32H,5,11-14,17H2,2-3H3,(H,29,33)/t22-,25+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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 508.64 g/mol, XLogP of 1.91, 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)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-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 11295146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).