benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

C60H102N8O23 — CID 54585222

IUPACbenzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
SMILESCC(=O)N[C@@H]1C(OCCCCCCNC(=O)C(CCCCNC(=O)OCc2ccccc2)N(CC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)CC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C60H102N8O23/c1-37(72)65-47-53(80)50(77)42(33-69)89-57(47)85-28-18-7-4-14-24-61-45(75)31-68(32-46(76)62-25-15-5-8-19-29-86-58-48(66-38(2)73)54(81)51(78)43(34-70)90-58)41(23-13-17-27-64-60(84)88-36-40-21-11-10-12-22-40)56(83)63-26-16-6-9-20-30-87-59-49(67-39(3)74)55(82)52(79)44(35-71)91-59/h10-12,21-22,41-44,47-55,57-59,69-71,77-82H,4-9,13-20,23-36H2,1-3H3,(H,61,75)(H,62,76)(H,63,83)(H,64,84)(H,65,72)(H,66,73)(H,67,74)/t41?,42-,43-,44+,47-,48-,49+,50+,51+,52-,53-,54-,55+,57?,58?,59?/m1/s1
InChIKeyFXYULEJLIVLORE-ZURVLNEISA-N
MW1303.51 g/mol
LogP-3.34
Rot. Bonds43

About benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (PubChem CID 54585222) has the molecular formula C60H102N8O23 and a molecular weight of 1303.51 g/mol. Its IUPAC name is benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
PubChem CID54585222
Molecular FormulaC60H102N8O23
Molecular Weight1303.51 g/mol
Exact Mass1302.71
IUPAC Namebenzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
SMILESCC(=O)N[C@@H]1C(OCCCCCCNC(=O)C(CCCCNC(=O)OCc2ccccc2)N(CC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)CC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C60H102N8O23/c1-37(72)65-47-53(80)50(77)42(33-69)89-57(47)85-28-18-7-4-14-24-61-45(75)31-68(32-46(76)62-25-15-5-8-19-29-86-58-48(66-38(2)73)54(81)51(78)43(34-70)90-58)41(23-13-17-27-64-60(84)88-36-40-21-11-10-12-22-40)56(83)63-26-16-6-9-20-30-87-59-49(67-39(3)74)55(82)52(79)44(35-71)91-59/h10-12,21-22,41-44,47-55,57-59,69-71,77-82H,4-9,13-20,23-36H2,1-3H3,(H,61,75)(H,62,76)(H,63,83)(H,64,84)(H,65,72)(H,66,73)(H,67,74)/t41?,42-,43-,44+,47-,48-,49+,50+,51+,52-,53-,54-,55+,57?,58?,59?/m1/s1
InChIKeyFXYULEJLIVLORE-ZURVLNEISA-N
XLogP-3.34
TPSA453.62 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.51
LogP ≤ 5-3.34
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (CID 54585222) is benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is CC(=O)N[C@@H]1C(OCCCCCCNC(=O)C(CCCCNC(=O)OCc2ccccc2)N(CC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)CC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The InChIKey is FXYULEJLIVLORE-ZURVLNEISA-N. The full InChI is InChI=1S/C60H102N8O23/c1-37(72)65-47-53(80)50(77)42(33-69)89-57(47)85-28-18-7-4-14-24-61-45(75)31-68(32-46(76)62-25-15-5-8-19-29-86-58-48(66-38(2)73)54(81)51(78)43(34-70)90-58)41(23-13-17-27-64-60(84)88-36-40-21-11-10-12-22-40)56(83)63-26-16-6-9-20-30-87-59-49(67-39(3)74)55(82)52(79)44(35-71)91-59/h10-12,21-22,41-44,47-55,57-59,69-71,77-82H,4-9,13-20,23-36H2,1-3H3,(H,61,75)(H,62,76)(H,63,83)(H,64,84)(H,65,72)(H,66,73)(H,67,74)/t41?,42-,43-,44+,47-,48-,49+,50+,51+,52-,53-,54-,55+,57?,58?,59?/m1/s1.
What are the key properties of benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1303.51 g/mol, XLogP of -3.34, 43 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 54585222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).