tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C27H43N3O6 — CID 11016630

IUPACtert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCOC[C@@H](/N=C1\c2cc(OC)ccc2CC[C@@H]1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C27H43N3O6/c1-17(2)21(16-33-9)28-23-20-15-19(34-10)13-11-18(20)12-14-22(23)30(25(32)36-27(6,7)8)29-24(31)35-26(3,4)5/h11,13,15,17,21-22H,12,14,16H2,1-10H3,(H,29,31)/b28-23+/t21-,22+/m1/s1
InChIKeyDKFWQNXHGPHANK-IJTHWDHXSA-N
MW505.66 g/mol
LogP5.15
Rot. Bonds6

About tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 11016630) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID11016630
Molecular FormulaC27H43N3O6
Molecular Weight505.66 g/mol
Exact Mass505.32
IUPAC Nametert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCOC[C@@H](/N=C1\c2cc(OC)ccc2CC[C@@H]1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C27H43N3O6/c1-17(2)21(16-33-9)28-23-20-15-19(34-10)13-11-18(20)12-14-22(23)30(25(32)36-27(6,7)8)29-24(31)35-26(3,4)5/h11,13,15,17,21-22H,12,14,16H2,1-10H3,(H,29,31)/b28-23+/t21-,22+/m1/s1
InChIKeyDKFWQNXHGPHANK-IJTHWDHXSA-N
XLogP5.15
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 134960024
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
tert-butyl N-[2-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]ethyl]-N-methylcarbamate
CID 103780562
tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11462005
tert-butyl N-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)carbamate
CID 67498547
tert-butyl N-[(Z)-[2-(3,5-dimethoxybenzoyl)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]carbamate
CID 10693617
tert-butyl (2S)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681204
tert-butyl N-formyl-N-[2-methoxy-1-(4-methoxy-2-methylphenyl)ethyl]carbamate
CID 177238990
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methoxy-3-oxo-1H-indene-2-carboxylate
CID 122381321
tert-butyl (2R)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681203
(NE)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 10635537
3-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
CID 79368771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 11016630) is tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is COC[C@@H](/N=C1\c2cc(OC)ccc2CC[C@@H]1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is DKFWQNXHGPHANK-IJTHWDHXSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-17(2)21(16-33-9)28-23-20-15-19(34-10)13-11-18(20)12-14-22(23)30(25(32)36-27(6,7)8)29-24(31)35-26(3,4)5/h11,13,15,17,21-22H,12,14,16H2,1-10H3,(H,29,31)/b28-23+/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 505.66 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-7-methoxy-1-[(2S)-1-methoxy-3-methylbutan-2-yl]imino-3,4-dihydro-2H-naphthalen-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 11016630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).