N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C32H46N4O4S — CID 11227430

IUPACN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2
InChIInChI=1S/C32H46N4O4S/c1-7-24-20-36-21-41(39,40)35(6)28-18-25(17-26(24)30(28)36)31(38)34-27(16-23-13-9-8-10-14-23)29(37)19-33-32(4,5)15-11-12-22(2)3/h8-10,13-14,17-18,20,22,27,29,33,37H,7,11-12,15-16,19,21H2,1-6H3,(H,34,38)/t27-,29+/m0/s1
InChIKeyGPAVTBALSLYNRZ-LMSSTIIKSA-N
MW582.81 g/mol
LogP4.84
Rot. Bonds13

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 11227430) has the molecular formula C32H46N4O4S and a molecular weight of 582.81 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID11227430
Molecular FormulaC32H46N4O4S
Molecular Weight582.81 g/mol
Exact Mass582.32
IUPAC NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2
InChIInChI=1S/C32H46N4O4S/c1-7-24-20-36-21-41(39,40)35(6)28-18-25(17-26(24)30(28)36)31(38)34-27(16-23-13-9-8-10-14-23)29(37)19-33-32(4,5)15-11-12-22(2)3/h8-10,13-14,17-18,20,22,27,29,33,37H,7,11-12,15-16,19,21H2,1-6H3,(H,34,38)/t27-,29+/m0/s1
InChIKeyGPAVTBALSLYNRZ-LMSSTIIKSA-N
XLogP4.84
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.81
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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Related Compounds

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
6,6,5 Tricyclic sulfonamide, 27
CID 11178891
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11215541
7,6,5 Tricyclic sulfonamide, 38
CID 11227304
6,6,5 Tricyclic sulfonamide, 25
CID 11250223
3-ethyl-N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11284421
3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11295726
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-7-Ethyl-1-Methyl-3,4-Dihydro-1h-[1,2,5]thiadiazepino[3,4,5-Hi]indole-9-Carboxamide 2,2-Dioxide
CID 11296859
N-[(2S,3R)-4-[(2,6-dimethylheptan-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11308212
N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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 11329962
methyl N-[(1S)-1-{[(5R)-5-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-6-hydroxyhexyl]carbamoyl}-2-phenylethyl]-N-methylcarbamate
CID 11342148
7,6,5 Tricyclic sulfonamide, 37
CID 11377351

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 11227430) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2.
What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is GPAVTBALSLYNRZ-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H46N4O4S/c1-7-24-20-36-21-41(39,40)35(6)28-18-25(17-26(24)30(28)36)31(38)34-27(16-23-13-9-8-10-14-23)29(37)19-33-32(4,5)15-11-12-22(2)3/h8-10,13-14,17-18,20,22,27,29,33,37H,7,11-12,15-16,19,21H2,1-6H3,(H,34,38)/t27-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 582.81 g/mol, XLogP of 4.84, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11227430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).