tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C33H51N3O6 — CID 90290065

IUPACtert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCc1cc(O)cc(C(=O)[C@H]2C(C)[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C33H51N3O6/c1-19-15-21(17-22(37)16-19)26(38)25-20(2)23(18-24-32(9,10)13-12-14-33(24,25)11)34-27(35-28(39)41-30(3,4)5)36-29(40)42-31(6,7)8/h15-17,20,23-25,37H,12-14,18H2,1-11H3,(H2,34,35,36,39,40)/t20?,23-,24+,25-,33+/m1/s1
InChIKeyFKCCCESSRNCZFZ-NVESEEMOSA-N
MW585.79 g/mol
LogP7.15
Rot. Bonds3

About tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 90290065) has the molecular formula C33H51N3O6 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID90290065
Molecular FormulaC33H51N3O6
Molecular Weight585.79 g/mol
Exact Mass585.38
IUPAC Nametert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCc1cc(O)cc(C(=O)[C@H]2C(C)[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C33H51N3O6/c1-19-15-21(17-22(37)16-19)26(38)25-20(2)23(18-24-32(9,10)13-12-14-33(24,25)11)34-27(35-28(39)41-30(3,4)5)36-29(40)42-31(6,7)8/h15-17,20,23-25,37H,12-14,18H2,1-11H3,(H2,34,35,36,39,40)/t20?,23-,24+,25-,33+/m1/s1
InChIKeyFKCCCESSRNCZFZ-NVESEEMOSA-N
XLogP7.15
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]carbamate
CID 90281596
2-[(2R,3S,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]guanidine
CID 90280518
[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(1S,2R,3R,4aS,8aS)-3-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;methane
CID 160960065
3-[(2S,3R,4S,4aS,8aS)-4-(3,5-dihydroxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;[(1S,2R,3S,8aS)-3-(aminomethyl)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;3-[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-1-phenylpropan-1-one;benzoic acid;deuterioethyne;dichloromethane;tribromoborane
CID 158426831
[2,5,5,8a-tetramethyl-3-(1,2,4-triazol-1-ylmethyl)-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 123975302
tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562
[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dihydroxyphenyl)methanone;[(1S,2R,3S,8aS)-2,5,5,8a-tetramethyl-3-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone;[(2S,3R,4S,4aS)-4-(3,5-dimethoxybenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]methyl methanesulfonate;deuterio(fluoro)methane;dichloromethane;tribromoborane
CID 158803591
[(1S,3S,8aS)-3-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 144667510
[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino] 2-hydroxycyclopentane-1-carboxylate
CID 144746809
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
CID 176836274
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 141395615

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 90290065) is tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is Cc1cc(O)cc(C(=O)[C@H]2C(C)[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C[C@H]3C(C)(C)CCC[C@]23C)c1.
What is the InChIKey of tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is FKCCCESSRNCZFZ-NVESEEMOSA-N. The full InChI is InChI=1S/C33H51N3O6/c1-19-15-21(17-22(37)16-19)26(38)25-20(2)23(18-24-32(9,10)13-12-14-33(24,25)11)34-27(35-28(39)41-30(3,4)5)36-29(40)42-31(6,7)8/h15-17,20,23-25,37H,12-14,18H2,1-11H3,(H2,34,35,36,39,40)/t20?,23-,24+,25-,33+/m1/s1.
What are the key properties of tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 585.79 g/mol, XLogP of 7.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(2R,3S,4S,4aS,8aS)-4-(3-hydroxy-5-methylbenzoyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 90290065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).