propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate

C42H59NO7 — CID 11954582

IUPACpropyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate
SMILESCCCOC(=O)NC[C@H](C)C[C@H](C)C1(OC)C[C@@H](OCc2ccccc2)[C@@H]([C@@H](C[C@H](C)CCOCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C42H59NO7/c1-6-23-47-41(44)43-28-33(3)25-34(4)42(45-5)27-39(49-31-37-20-14-9-15-21-37)40(50-42)38(48-30-36-18-12-8-13-19-36)26-32(2)22-24-46-29-35-16-10-7-11-17-35/h7-21,32-34,38-40H,6,22-31H2,1-5H3,(H,43,44)/t32-,33-,34+,38-,39-,40-,42?/m1/s1
InChIKeyAQNREWNZZSRCJV-WPUZXQFRSA-N
MW689.93 g/mol
LogP8.72
Rot. Bonds22

About propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate

propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate (PubChem CID 11954582) has the molecular formula C42H59NO7 and a molecular weight of 689.93 g/mol. Its IUPAC name is propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate.

Molecular Properties

Compound Namepropyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate
PubChem CID11954582
Molecular FormulaC42H59NO7
Molecular Weight689.93 g/mol
Exact Mass689.43
IUPAC Namepropyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate
SMILESCCCOC(=O)NC[C@H](C)C[C@H](C)C1(OC)C[C@@H](OCc2ccccc2)[C@@H]([C@@H](C[C@H](C)CCOCc2ccccc2)OCc2ccccc2)O1
InChIInChI=1S/C42H59NO7/c1-6-23-47-41(44)43-28-33(3)25-34(4)42(45-5)27-39(49-31-37-20-14-9-15-21-37)40(50-42)38(48-30-36-18-12-8-13-19-36)26-32(2)22-24-46-29-35-16-10-7-11-17-35/h7-21,32-34,38-40H,6,22-31H2,1-5H3,(H,43,44)/t32-,33-,34+,38-,39-,40-,42?/m1/s1
InChIKeyAQNREWNZZSRCJV-WPUZXQFRSA-N
XLogP8.72
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.93
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate with MolForge

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Related Compounds

[5-(ethylcarbamoyloxy)-3-phenylmethoxypentyl] N-ethylcarbamate
CID 59982571
methyl (3S,4R,6S,7S)-8-benzyl-10-iodo-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-oxa-8-azaspiro[5.5]undecane-7-carboxylate
CID 140555028
1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea
CID 58595005
(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
CID 11384699
2-amino-N-(2-methyl-3-phenylmethoxypropyl)pentanamide;hydrochloride
CID 119304384
(2S)-2-[[(1R)-1-carboxy-3-(phenylmethoxycarbonylamino)propyl]amino]-4-methylpentanoic acid
CID 70521661
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
(2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol
CID 54589693
ethyl (3R,5R,6R,7S,8R)-2-benzyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
CID 101232463
4-methyl-2-(2-phenylmethoxypropanoylamino)pentanoic acid
CID 43353337
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051

Frequently Asked Questions

What is the IUPAC name of propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate?
The IUPAC name of propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate (CID 11954582) is propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate.
What is the SMILES notation for propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate?
The canonical SMILES for propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate is CCCOC(=O)NC[C@H](C)C[C@H](C)C1(OC)C[C@@H](OCc2ccccc2)[C@@H]([C@@H](C[C@H](C)CCOCc2ccccc2)OCc2ccccc2)O1.
What is the InChIKey of propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate?
The InChIKey is AQNREWNZZSRCJV-WPUZXQFRSA-N. The full InChI is InChI=1S/C42H59NO7/c1-6-23-47-41(44)43-28-33(3)25-34(4)42(45-5)27-39(49-31-37-20-14-9-15-21-37)40(50-42)38(48-30-36-18-12-8-13-19-36)26-32(2)22-24-46-29-35-16-10-7-11-17-35/h7-21,32-34,38-40H,6,22-31H2,1-5H3,(H,43,44)/t32-,33-,34+,38-,39-,40-,42?/m1/s1.
What are the key properties of propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate?
propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate has a molecular weight of 689.93 g/mol, XLogP of 8.72, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(2R,4S)-4-[(4R,5R)-2-methoxy-5-[(1R,3R)-3-methyl-1,5-bis(phenylmethoxy)pentyl]-4-phenylmethoxyoxolan-2-yl]-2-methylpentyl]carbamate is sourced from PubChem (CID 11954582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).