dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate

C31H37NO10 — CID 124714676

IUPACdibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate
SMILESCC1(C)O[C@@H]2O[C@H](C(=O)N[C@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C31H37NO10/c1-30(2)39-23-24(40-30)26-29(42-31(3,4)41-26)38-25(23)27(34)32-21(28(35)37-18-20-13-9-6-10-14-20)15-16-22(33)36-17-19-11-7-5-8-12-19/h5-14,21,23-26,29H,15-18H2,1-4H3,(H,32,34)/t21-,23-,24+,25+,26+,29+/m1/s1
InChIKeyMOUPYPMMLSEMOS-PJSDVQTMSA-N
MW583.63 g/mol
LogP3.13
Rot. Bonds10

About dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate

dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate (PubChem CID 124714676) has the molecular formula C31H37NO10 and a molecular weight of 583.63 g/mol. Its IUPAC name is dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate
PubChem CID124714676
Molecular FormulaC31H37NO10
Molecular Weight583.63 g/mol
Exact Mass583.24
IUPAC Namedibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate
SMILESCC1(C)O[C@@H]2O[C@H](C(=O)N[C@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C31H37NO10/c1-30(2)39-23-24(40-30)26-29(42-31(3,4)41-26)38-25(23)27(34)32-21(28(35)37-18-20-13-9-6-10-14-20)15-16-22(33)36-17-19-11-7-5-8-12-19/h5-14,21,23-26,29H,15-18H2,1-4H3,(H,32,34)/t21-,23-,24+,25+,26+,29+/m1/s1
InChIKeyMOUPYPMMLSEMOS-PJSDVQTMSA-N
XLogP3.13
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate with MolForge

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Related Compounds

(1S,2R,6S,8S,9R)-N-benzyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124766563
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate
CID 10811468
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
(1S,2S,6R,8S,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 162883392
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
4,4,11,11-tetramethyl-N-[3-methyl-1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3523922
benzyl N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl)amino]carbamate
CID 22992070
(1S,2S,6R,8R,9S)-4,4,11,11-tetramethyl-N-[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163054257
N-[3-oxo-3-[2-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]hydrazinyl]propyl]benzamide
CID 129431401

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate (CID 124714676) is dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate is CC1(C)O[C@@H]2O[C@H](C(=O)N[C@H](CCC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1.
What is the InChIKey of dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate?
The InChIKey is MOUPYPMMLSEMOS-PJSDVQTMSA-N. The full InChI is InChI=1S/C31H37NO10/c1-30(2)39-23-24(40-30)26-29(42-31(3,4)41-26)38-25(23)27(34)32-21(28(35)37-18-20-13-9-6-10-14-20)15-16-22(33)36-17-19-11-7-5-8-12-19/h5-14,21,23-26,29H,15-18H2,1-4H3,(H,32,34)/t21-,23-,24+,25+,26+,29+/m1/s1.
What are the key properties of dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate?
dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate has a molecular weight of 583.63 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate is sourced from PubChem (CID 124714676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).