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

C30H38F2N4O2S — CID 91289471

IUPACN-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CNC4CCCCC4)cc13)N(C)SCC2
InChIInChI=1S/C30H38F2N4O2S/c1-3-20-18-36-9-10-39-35(2)27-15-21(14-25(20)29(27)36)30(38)34-26(13-19-11-22(31)16-23(32)12-19)28(37)17-33-24-7-5-4-6-8-24/h11-12,14-16,18,24,26,28,33,37H,3-10,13,17H2,1-2H3,(H,34,38)/t26-,28+/m0/s1
InChIKeyBNJTZJNYBNUFPB-XTEPFMGCSA-N
MW556.72 g/mol
LogP5.20
Rot. Bonds9

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

N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (PubChem CID 91289471) has the molecular formula C30H38F2N4O2S and a molecular weight of 556.72 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
PubChem CID91289471
Molecular FormulaC30H38F2N4O2S
Molecular Weight556.72 g/mol
Exact Mass556.27
IUPAC NameN-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CNC4CCCCC4)cc13)N(C)SCC2
InChIInChI=1S/C30H38F2N4O2S/c1-3-20-18-36-9-10-39-35(2)27-15-21(14-25(20)29(27)36)30(38)34-26(13-19-11-22(31)16-23(32)12-19)28(37)17-33-24-7-5-4-6-8-24/h11-12,14-16,18,24,26,28,33,37H,3-10,13,17H2,1-2H3,(H,34,38)/t26-,28+/m0/s1
InChIKeyBNJTZJNYBNUFPB-XTEPFMGCSA-N
XLogP5.20
TPSA69.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.72
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 91106450
3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbohydrazide
CID 91220074
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 91385041
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
3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 91327321
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)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 90950492
N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-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 11203432
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
N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
CID 11203893
N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
CID 11467803
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421003

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (CID 91289471) is N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CNC4CCCCC4)cc13)N(C)SCC2.
What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The InChIKey is BNJTZJNYBNUFPB-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H38F2N4O2S/c1-3-20-18-36-9-10-39-35(2)27-15-21(14-25(20)29(27)36)30(38)34-26(13-19-11-22(31)16-23(32)12-19)28(37)17-33-24-7-5-4-6-8-24/h11-12,14-16,18,24,26,28,33,37H,3-10,13,17H2,1-2H3,(H,34,38)/t26-,28+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
N-[(2S,3R)-4-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 556.72 g/mol, XLogP of 5.20, 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-(cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 91289471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).