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

C32H44N4O4S — CID 11467757

IUPAC3-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
SMILESCCCCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc31)N(C)S(=O)(=O)CC2
InChIInChI=1S/C32H44N4O4S/c1-3-4-16-36-22-24-15-17-41(39,40)35(2)28-19-25(20-29(36)31(24)28)32(38)34-27(18-23-11-7-5-8-12-23)30(37)21-33-26-13-9-6-10-14-26/h5,7-8,11-12,19-20,22,26-27,30,33,37H,3-4,6,9-10,13-18,21H2,1-2H3,(H,34,38)/t27-,30+/m0/s1
InChIKeyJTJLCAHUHOXPSS-BHBYDHKZSA-N
MW580.80 g/mol
LogP4.39
Rot. Bonds11

About 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

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 (PubChem CID 11467757) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID11467757
Molecular FormulaC32H44N4O4S
Molecular Weight580.80 g/mol
Exact Mass580.31
IUPAC Name3-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
SMILESCCCCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc31)N(C)S(=O)(=O)CC2
InChIInChI=1S/C32H44N4O4S/c1-3-4-16-36-22-24-15-17-41(39,40)35(2)28-19-25(20-29(36)31(24)28)32(38)34-27(18-23-11-7-5-8-12-23)30(37)21-33-26-13-9-6-10-14-26/h5,7-8,11-12,19-20,22,26-27,30,33,37H,3-4,6,9-10,13-18,21H2,1-2H3,(H,34,38)/t27-,30+/m0/s1
InChIKeyJTJLCAHUHOXPSS-BHBYDHKZSA-N
XLogP4.39
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.80
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-3-hydroxy-4-(2-methylbut-3-yn-2-ylamino)-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 11753540
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(1-methylcyclopropyl)amino]-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 11444503
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
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
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
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1-methylindole-5-carboxamide
CID 69360270

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc31)N(C)S(=O)(=O)CC2.
What is the InChIKey of 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?
The InChIKey is JTJLCAHUHOXPSS-BHBYDHKZSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-3-4-16-36-22-24-15-17-41(39,40)35(2)28-19-25(20-29(36)31(24)28)32(38)34-27(18-23-11-7-5-8-12-23)30(37)21-33-26-13-9-6-10-14-26/h5,7-8,11-12,19-20,22,26-27,30,33,37H,3-4,6,9-10,13-18,21H2,1-2H3,(H,34,38)/t27-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.80 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11467757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).