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

C27H34N4O2S — CID 91544075

IUPACN-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-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)CNC4CC4)cc31)N(C)SCC2
InChIInChI=1S/C27H34N4O2S/c1-3-31-17-19-11-12-34-30(2)23-14-20(15-24(31)26(19)23)27(33)29-22(13-18-7-5-4-6-8-18)25(32)16-28-21-9-10-21/h4-8,14-15,17,21-22,25,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t22-,25+/m0/s1
InChIKeyGGINPJSQMKWXDU-WIOPSUGQSA-N
MW478.66 g/mol
LogP3.76
Rot. Bonds9

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

N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (PubChem CID 91544075) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
PubChem CID91544075
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC NameN-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-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)CNC4CC4)cc31)N(C)SCC2
InChIInChI=1S/C27H34N4O2S/c1-3-31-17-19-11-12-34-30(2)23-14-20(15-24(31)26(19)23)27(33)29-22(13-18-7-5-4-6-8-18)25(32)16-28-21-9-10-21/h4-8,14-15,17,21-22,25,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t22-,25+/m0/s1
InChIKeyGGINPJSQMKWXDU-WIOPSUGQSA-N
XLogP3.76
TPSA69.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-4-[(4,4-dimethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
CID 69146055
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(1-propylcyclohexyl)amino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
CID 69146112
3,9-diethyl-N-[(2S,3R)-3-hydroxy-4-[(2-oxooxan-4-yl)amino]-1-phenylbutan-2-yl]-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
CID 69173440
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 11444773
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]butan-2-yl]-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide
CID 69147638
3-butyl-N-[(2S,3R)-4-(cyclohexylamino)-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 11467757
N-[(2S,3R)-4-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 58839042
3-ethyl-N-[(2S)-3-hydroxy-4-(2-methoxyethylamino)-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 70336321
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(3,3,3-trifluoropropylamino)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 11192316
3-ethyl-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-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;formic acid
CID 11157563
3-ethyl-N-[(2S,3R)-4-(2-ethylsulfanylethylamino)-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;formic acid
CID 11261958
N-[(2S,3R)-4-(2-tert-butylsulfanylethylamino)-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;formic acid
CID 11273648

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide (CID 91544075) is N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-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)CNC4CC4)cc31)N(C)SCC2.
What is the InChIKey of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?
The InChIKey is GGINPJSQMKWXDU-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-3-31-17-19-11-12-34-30(2)23-14-20(15-24(31)26(19)23)27(33)29-22(13-18-7-5-4-6-8-18)25(32)16-28-21-9-10-21/h4-8,14-15,17,21-22,25,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t22-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide?
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 91544075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).