benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate

C64H78N2O11 — CID 130468250

IUPACbenzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate
SMILESCC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C64H78N2O11/c1-2-56(67)59(71-42-50-29-15-8-16-30-50)55(66-58(68)39-25-5-3-4-6-26-40-65-64(69)76-46-54-37-23-12-24-38-54)47-75-63-62(74-45-53-35-21-11-22-36-53)61(73-44-52-33-19-10-20-34-52)60(72-43-51-31-17-9-18-32-51)57(77-63)48-70-41-49-27-13-7-14-28-49/h7-24,27-38,55-57,59-63,67H,2-6,25-26,39-48H2,1H3,(H,65,69)(H,66,68)/t55-,56+,57?,59-,60-,61-,62?,63-/m0/s1
InChIKeySJFGKSOYQCCGOT-KPADDSIXSA-N
MW1051.33 g/mol
LogP11.20
Rot. Bonds34

About benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate

benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate (PubChem CID 130468250) has the molecular formula C64H78N2O11 and a molecular weight of 1051.33 g/mol. Its IUPAC name is benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate
PubChem CID130468250
Molecular FormulaC64H78N2O11
Molecular Weight1051.33 g/mol
Exact Mass1050.56
IUPAC Namebenzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate
SMILESCC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C64H78N2O11/c1-2-56(67)59(71-42-50-29-15-8-16-30-50)55(66-58(68)39-25-5-3-4-6-26-40-65-64(69)76-46-54-37-23-12-24-38-54)47-75-63-62(74-45-53-35-21-11-22-36-53)61(73-44-52-33-19-10-20-34-52)60(72-43-51-31-17-9-18-32-51)57(77-63)48-70-41-49-27-13-7-14-28-49/h7-24,27-38,55-57,59-63,67H,2-6,25-26,39-48H2,1H3,(H,65,69)(H,66,68)/t55-,56+,57?,59-,60-,61-,62?,63-/m0/s1
InChIKeySJFGKSOYQCCGOT-KPADDSIXSA-N
XLogP11.20
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.33
LogP ≤ 511.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate with MolForge

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Related Compounds

benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]carbamate
CID 146709881
N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-12-oxododecyl]-4-methylcyclohexane-1-carboxamide
CID 154965529
N-[(2S,3S,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-[di(nonyl)amino]nonanamide
CID 139250682
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonan-2-yl]-3-(4-octoxyphenyl)propanamide
CID 134389487
(2R,3S,4S)-4-amino-3-phenylmethoxy-5-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentan-2-ol
CID 174135985
benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate
CID 102327330
N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]non-4-en-2-yl]hexacosanamide
CID 123296744
N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide
CID 87208189
benzyl N-[12-[[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]carbamate;N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-12-[7-(propanoylamino)heptanoylamino]dodecanamide;4-oxohexanoic acid
CID 162013866
butyl N-[10-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-10-oxodecyl]carbamate
CID 130468188
butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate
CID 130468249
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467

Frequently Asked Questions

What is the IUPAC name of benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate?
The IUPAC name of benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate (CID 130468250) is benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate.
What is the SMILES notation for benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate?
The canonical SMILES for benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate is CC[C@@H](O)[C@@H](OCc1ccccc1)[C@H](CO[C@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)NC(=O)CCCCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate?
The InChIKey is SJFGKSOYQCCGOT-KPADDSIXSA-N. The full InChI is InChI=1S/C64H78N2O11/c1-2-56(67)59(71-42-50-29-15-8-16-30-50)55(66-58(68)39-25-5-3-4-6-26-40-65-64(69)76-46-54-37-23-12-24-38-54)47-75-63-62(74-45-53-35-21-11-22-36-53)61(73-44-52-33-19-10-20-34-52)60(72-43-51-31-17-9-18-32-51)57(77-63)48-70-41-49-27-13-7-14-28-49/h7-24,27-38,55-57,59-63,67H,2-6,25-26,39-48H2,1H3,(H,65,69)(H,66,68)/t55-,56+,57?,59-,60-,61-,62?,63-/m0/s1.
What are the key properties of benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate?
benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate has a molecular weight of 1051.33 g/mol, XLogP of 11.20, 34 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[9-[[(2S,3S,4R)-4-hydroxy-3-phenylmethoxy-1-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-yl]amino]-9-oxononyl]carbamate is sourced from PubChem (CID 130468250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).