1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate

C49H60N2O9 — CID 12983261

IUPAC1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)C(O)[C@@H](Cc1ccccc1)C(=O)OC([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C49H60N2O9/c1-8-29-57-44(53)38(30-34-21-13-9-14-22-34)42(52)39(31-35-23-15-10-16-24-35)45(54)58-43(40(32-36-25-17-11-18-26-36)50-46(55)59-48(2,3)4)41(33-37-27-19-12-20-28-37)51-47(56)60-49(5,6)7/h8-28,38-43,52H,1,29-33H2,2-7H3,(H,50,55)(H,51,56)/t38-,39-,40-,41-,42?/m1/s1
InChIKeyOULHHLPVFJAPEY-YXDKMXQPSA-N
MW821.02 g/mol
LogP7.98
Rot. Bonds19

About 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate

1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate (PubChem CID 12983261) has the molecular formula C49H60N2O9 and a molecular weight of 821.02 g/mol. Its IUPAC name is 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate.

Molecular Properties

Compound Name1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate
PubChem CID12983261
Molecular FormulaC49H60N2O9
Molecular Weight821.02 g/mol
Exact Mass820.43
IUPAC Name1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate
SMILESC=CCOC(=O)[C@H](Cc1ccccc1)C(O)[C@@H](Cc1ccccc1)C(=O)OC([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C49H60N2O9/c1-8-29-57-44(53)38(30-34-21-13-9-14-22-34)42(52)39(31-35-23-15-10-16-24-35)45(54)58-43(40(32-36-25-17-11-18-26-36)50-46(55)59-48(2,3)4)41(33-37-27-19-12-20-28-37)51-47(56)60-49(5,6)7/h8-28,38-43,52H,1,29-33H2,2-7H3,(H,50,55)(H,51,56)/t38-,39-,40-,41-,42?/m1/s1
InChIKeyOULHHLPVFJAPEY-YXDKMXQPSA-N
XLogP7.98
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate with MolForge

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Related Compounds

(2S)-3-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 57081641
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-1-phenyl-3-[(2,2,2-trichloroacetyl)amino]pent-4-en-2-yl]carbamate
CID 14931010
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-[(2S,3R)-5-benzyl-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 11315041
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate?
The IUPAC name of 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate (CID 12983261) is 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate.
What is the SMILES notation for 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate?
The canonical SMILES for 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate is C=CCOC(=O)[C@H](Cc1ccccc1)C(O)[C@@H](Cc1ccccc1)C(=O)OC([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate?
The InChIKey is OULHHLPVFJAPEY-YXDKMXQPSA-N. The full InChI is InChI=1S/C49H60N2O9/c1-8-29-57-44(53)38(30-34-21-13-9-14-22-34)42(52)39(31-35-23-15-10-16-24-35)45(54)58-43(40(32-36-25-17-11-18-26-36)50-46(55)59-48(2,3)4)41(33-37-27-19-12-20-28-37)51-47(56)60-49(5,6)7/h8-28,38-43,52H,1,29-33H2,2-7H3,(H,50,55)(H,51,56)/t38-,39-,40-,41-,42?/m1/s1.
What are the key properties of 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate?
1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate has a molecular weight of 821.02 g/mol, XLogP of 7.98, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-3-yl] 5-O-prop-2-enyl (2R,4R)-2,4-dibenzyl-3-hydroxypentanedioate is sourced from PubChem (CID 12983261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).