3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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

C27H31F5N4O4S — CID 11354252

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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
SMILESCCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIInChI=1S/C27H31F5N4O4S/c1-3-36-15-18-9-10-41(39,40)35(2)21-12-19(13-22(36)24(18)21)25(38)34-20(11-17-7-5-4-6-8-17)23(37)14-33-16-26(28,29)27(30,31)32/h4-8,12-13,15,20,23,33,37H,3,9-11,14,16H2,1-2H3,(H,34,38)/t20-,23+/m0/s1
InChIKeyJRVZLAIIMIAJLW-NZQKXSOJSA-N
MW602.63 g/mol
LogP3.47
Rot. Bonds10

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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 (PubChem CID 11354252) has the molecular formula C27H31F5N4O4S and a molecular weight of 602.63 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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
PubChem CID11354252
Molecular FormulaC27H31F5N4O4S
Molecular Weight602.63 g/mol
Exact Mass602.20
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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
SMILESCCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2
InChIInChI=1S/C27H31F5N4O4S/c1-3-36-15-18-9-10-41(39,40)35(2)21-12-19(13-22(36)24(18)21)25(38)34-20(11-17-7-5-4-6-8-17)23(37)14-33-16-26(28,29)27(30,31)32/h4-8,12-13,15,20,23,33,37H,3,9-11,14,16H2,1-2H3,(H,34,38)/t20-,23+/m0/s1
InChIKeyJRVZLAIIMIAJLW-NZQKXSOJSA-N
XLogP3.47
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.63
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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?
The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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 11354252) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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 is CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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?
The InChIKey is JRVZLAIIMIAJLW-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H31F5N4O4S/c1-3-36-15-18-9-10-41(39,40)35(2)21-12-19(13-22(36)24(18)21)25(38)34-20(11-17-7-5-4-6-8-17)23(37)14-33-16-26(28,29)27(30,31)32/h4-8,12-13,15,20,23,33,37H,3,9-11,14,16H2,1-2H3,(H,34,38)/t20-,23+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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?
3-ethyl-N-[(2S,3R)-3-hydroxy-4-(2,2,3,3,3-pentafluoropropylamino)-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 has a molecular weight of 602.63 g/mol, XLogP of 3.47, 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-(2,2,3,3,3-pentafluoropropylamino)-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 is sourced from PubChem (CID 11354252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).