tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C32H42N2O6 — CID 155154850

IUPACtert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCc1ccc2c(c1)[C@@H](NC(=O)OC(C)(C)C)C(Cc1ccc3c(c1)[C@@H](NC(=O)OC(C)(C)C)CCC3=O)C[C@@H]2O
InChIInChI=1S/C32H42N2O6/c1-18-8-10-22-24(14-18)28(34-30(38)40-32(5,6)7)20(17-27(22)36)15-19-9-11-21-23(16-19)25(12-13-26(21)35)33-29(37)39-31(2,3)4/h8-11,14,16,20,25,27-28,36H,12-13,15,17H2,1-7H3,(H,33,37)(H,34,38)/t20?,25-,27-,28-/m0/s1
InChIKeyKBZZIXHCJXBPHF-PANSXECSSA-N
MW550.70 g/mol
LogP6.40
Rot. Bonds4

About tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 155154850) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID155154850
Molecular FormulaC32H42N2O6
Molecular Weight550.70 g/mol
Exact Mass550.30
IUPAC Nametert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCc1ccc2c(c1)[C@@H](NC(=O)OC(C)(C)C)C(Cc1ccc3c(c1)[C@@H](NC(=O)OC(C)(C)C)CCC3=O)C[C@@H]2O
InChIInChI=1S/C32H42N2O6/c1-18-8-10-22-24(14-18)28(34-30(38)40-32(5,6)7)20(17-27(22)36)15-19-9-11-21-23(16-19)25(12-13-26(21)35)33-29(37)39-31(2,3)4/h8-11,14,16,20,25,27-28,36H,12-13,15,17H2,1-7H3,(H,33,37)(H,34,38)/t20?,25-,27-,28-/m0/s1
InChIKeyKBZZIXHCJXBPHF-PANSXECSSA-N
XLogP6.40
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 146389218
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
tert-butyl N-[(1R)-6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68679984
tert-butyl N-[2-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]cyclopropyl]carbamate
CID 107237644
tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
CID 52938554
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 83671430
tert-butyl N-(5-benzyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132740
tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate
CID 176681990
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
tert-butyl N-[1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]butan-2-yl]carbamate
CID 107250248

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 155154850) is tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is Cc1ccc2c(c1)[C@@H](NC(=O)OC(C)(C)C)C(Cc1ccc3c(c1)[C@@H](NC(=O)OC(C)(C)C)CCC3=O)C[C@@H]2O.
What is the InChIKey of tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is KBZZIXHCJXBPHF-PANSXECSSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-18-8-10-22-24(14-18)28(34-30(38)40-32(5,6)7)20(17-27(22)36)15-19-9-11-21-23(16-19)25(12-13-26(21)35)33-29(37)39-31(2,3)4/h8-11,14,16,20,25,27-28,36H,12-13,15,17H2,1-7H3,(H,33,37)(H,34,38)/t20?,25-,27-,28-/m0/s1.
What are the key properties of tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 550.70 g/mol, XLogP of 6.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-2-[[(8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7,8-dihydro-6H-naphthalen-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 155154850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).