(2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide

C34H48N2O4 — CID 11455610

IUPAC(2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide
SMILESC[C@H]1CCCCCCCCCCCCC2(C1)O[C@@H](C(=O)NCc1ccccc1)[C@H](C(=O)NCc1ccccc1)O2
InChIInChI=1S/C34H48N2O4/c1-27-18-12-8-6-4-2-3-5-7-9-17-23-34(24-27)39-30(32(37)35-25-28-19-13-10-14-20-28)31(40-34)33(38)36-26-29-21-15-11-16-22-29/h10-11,13-16,19-22,27,30-31H,2-9,12,17-18,23-26H2,1H3,(H,35,37)(H,36,38)/t27-,30+,31+/m0/s1
InChIKeyHEHGPKRUHJFSJN-LXLYTFERSA-N
MW548.77 g/mol
LogP6.82
Rot. Bonds6

About (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide

(2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide (PubChem CID 11455610) has the molecular formula C34H48N2O4 and a molecular weight of 548.77 g/mol. Its IUPAC name is (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide.

Molecular Properties

Compound Name(2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide
PubChem CID11455610
Molecular FormulaC34H48N2O4
Molecular Weight548.77 g/mol
Exact Mass548.36
IUPAC Name(2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide
SMILESC[C@H]1CCCCCCCCCCCCC2(C1)O[C@@H](C(=O)NCc1ccccc1)[C@H](C(=O)NCc1ccccc1)O2
InChIInChI=1S/C34H48N2O4/c1-27-18-12-8-6-4-2-3-5-7-9-17-23-34(24-27)39-30(32(37)35-25-28-19-13-10-14-20-28)31(40-34)33(38)36-26-29-21-15-11-16-22-29/h10-11,13-16,19-22,27,30-31H,2-9,12,17-18,23-26H2,1H3,(H,35,37)(H,36,38)/t27-,30+,31+/m0/s1
InChIKeyHEHGPKRUHJFSJN-LXLYTFERSA-N
XLogP6.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 835634
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CID 124766563
N-benzylcyclobutanecarboxamide
CID 730128
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CID 16788652
1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
N-benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 3077984
(3R,5S,7R)-N-benzyl-4-(2-fluorobenzoyl)-7-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 98405136
[1-(benzylamino)-3-methylcyclopentyl]methanol
CID 64515748
N-benzyl-2,6-dimethylpiperidine-1-carboxamide
CID 110755036
2-(benzylcarbamoylamino)-2-cyclohexylacetic acid
CID 61182880

Frequently Asked Questions

What is the IUPAC name of (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide?
The IUPAC name of (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide (CID 11455610) is (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide.
What is the SMILES notation for (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide?
The canonical SMILES for (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide is C[C@H]1CCCCCCCCCCCCC2(C1)O[C@@H](C(=O)NCc1ccccc1)[C@H](C(=O)NCc1ccccc1)O2.
What is the InChIKey of (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide?
The InChIKey is HEHGPKRUHJFSJN-LXLYTFERSA-N. The full InChI is InChI=1S/C34H48N2O4/c1-27-18-12-8-6-4-2-3-5-7-9-17-23-34(24-27)39-30(32(37)35-25-28-19-13-10-14-20-28)31(40-34)33(38)36-26-29-21-15-11-16-22-29/h10-11,13-16,19-22,27,30-31H,2-9,12,17-18,23-26H2,1H3,(H,35,37)(H,36,38)/t27-,30+,31+/m0/s1.
What are the key properties of (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide?
(2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide has a molecular weight of 548.77 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide is sourced from PubChem (CID 11455610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).