benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate

C56H100N4O9 — CID 21309352

IUPACbenzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@@H](C)N
InChIInChI=1S/C56H100N4O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-59(49(62)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)55-50(52(64)51(63)48(43-61)69-55)58-53(65)46(4)60(54(66)45(3)57)56(67)68-44-47-39-35-34-36-40-47/h34-36,39-40,45-46,48,50-52,55,61,63-64H,5-33,37-38,41-44,57H2,1-4H3,(H,58,65)/t45-,46+,48-,50-,51-,52-,55-/m1/s1
InChIKeyKMERXGQKHHMSBX-ZOZOVJCZSA-N
MW973.43 g/mol
LogP11.16
Rot. Bonds41

About benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 21309352) has the molecular formula C56H100N4O9 and a molecular weight of 973.43 g/mol. Its IUPAC name is benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID21309352
Molecular FormulaC56H100N4O9
Molecular Weight973.43 g/mol
Exact Mass972.75
IUPAC Namebenzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@@H](C)N
InChIInChI=1S/C56H100N4O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-59(49(62)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)55-50(52(64)51(63)48(43-61)69-55)58-53(65)46(4)60(54(66)45(3)57)56(67)68-44-47-39-35-34-36-40-47/h34-36,39-40,45-46,48,50-52,55,61,63-64H,5-33,37-38,41-44,57H2,1-4H3,(H,58,65)/t45-,46+,48-,50-,51-,52-,55-/m1/s1
InChIKeyKMERXGQKHHMSBX-ZOZOVJCZSA-N
XLogP11.16
TPSA191.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.43
LogP ≤ 511.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate (CID 21309352) is benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@@H](C)N.
What is the InChIKey of benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KMERXGQKHHMSBX-ZOZOVJCZSA-N. The full InChI is InChI=1S/C56H100N4O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-59(49(62)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)55-50(52(64)51(63)48(43-61)69-55)58-53(65)46(4)60(54(66)45(3)57)56(67)68-44-47-39-35-34-36-40-47/h34-36,39-40,45-46,48,50-52,55,61,63-64H,5-33,37-38,41-44,57H2,1-4H3,(H,58,65)/t45-,46+,48-,50-,51-,52-,55-/m1/s1.
What are the key properties of benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 973.43 g/mol, XLogP of 11.16, 41 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-2-aminopropanoyl]-N-[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 21309352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).