[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate

C56H98N12O8 — CID 50917391

IUPAC[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC/C=C\CCCCCCCC)[C@@H](Cn2cc(CNC(=O)[C@@H](N)CCCN=C(N)N)nn2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C56H98N12O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-61-55(72)75-49-47(44-67-43-45(65-66-67)42-63-51(70)46(57)36-35-40-60-53(58)59)74-52(68-41-37-48(69)64-54(68)71)50(49)76-56(73)62-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,41,43,46-47,49-50,52H,3-16,21-36,38-40,42,44,57H2,1-2H3,(H,61,72)(H,62,73)(H,63,70)(H4,58,59,60)(H,64,69,71)/b19-17-,20-18-/t46-,47+,49+,50+,52+/m0/s1
InChIKeyBCAXEWCFVXVCCC-NAZZOHLKSA-N
MW1067.48 g/mol
LogP8.99
Rot. Bonds44

About [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate

[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate (PubChem CID 50917391) has the molecular formula C56H98N12O8 and a molecular weight of 1067.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate
PubChem CID50917391
Molecular FormulaC56H98N12O8
Molecular Weight1067.48 g/mol
Exact Mass1066.76
IUPAC Name[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC/C=C\CCCCCCCC)[C@@H](Cn2cc(CNC(=O)[C@@H](N)CCCN=C(N)N)nn2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C56H98N12O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-61-55(72)75-49-47(44-67-43-45(65-66-67)42-63-51(70)46(57)36-35-40-60-53(58)59)74-52(68-41-37-48(69)64-54(68)71)50(49)76-56(73)62-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,41,43,46-47,49-50,52H,3-16,21-36,38-40,42,44,57H2,1-2H3,(H,61,72)(H,62,73)(H,63,70)(H4,58,59,60)(H,64,69,71)/b19-17-,20-18-/t46-,47+,49+,50+,52+/m0/s1
InChIKeyBCAXEWCFVXVCCC-NAZZOHLKSA-N
XLogP8.99
TPSA290.98 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.48
LogP ≤ 58.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-bis(diaminomethylideneamino)hexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 50917388
[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2,6-diaminohexanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate;bis(2,2,2-trifluoroacetic acid)
CID 50917928
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate
CID 50917565
N-[3-[[(1S,2S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[4-(diaminomethylideneamino)butylamino]-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-oxopropan-2-yl]amino]propyl]heptadecanamide
CID 86302493
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 71535240
(2S,3S)-2-amino-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-N-dodecylpropanamide
CID 46223596
(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
CID 71654284
1-[5-(aminomethyl)-3-hexadecoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177181973
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
1-[(2R,3R,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(dodecylamino)ethyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10415321
[(2R,3R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 71535239

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate?
The IUPAC name of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate (CID 50917391) is [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate is CCCCCCCC/C=C\CCCCCCCCNC(=O)O[C@@H]1[C@H](OC(=O)NCCCCCCCC/C=C\CCCCCCCC)[C@@H](Cn2cc(CNC(=O)[C@@H](N)CCCN=C(N)N)nn2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate?
The InChIKey is BCAXEWCFVXVCCC-NAZZOHLKSA-N. The full InChI is InChI=1S/C56H98N12O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-61-55(72)75-49-47(44-67-43-45(65-66-67)42-63-51(70)46(57)36-35-40-60-53(58)59)74-52(68-41-37-48(69)64-54(68)71)50(49)76-56(73)62-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,41,43,46-47,49-50,52H,3-16,21-36,38-40,42,44,57H2,1-2H3,(H,61,72)(H,62,73)(H,63,70)(H4,58,59,60)(H,64,69,71)/b19-17-,20-18-/t46-,47+,49+,50+,52+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate?
[(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate has a molecular weight of 1067.48 g/mol, XLogP of 8.99, 44 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[4-[[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]triazol-1-yl]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-[[(Z)-octadec-9-enyl]carbamoyloxy]oxolan-3-yl] N-[(Z)-octadec-9-enyl]carbamate is sourced from PubChem (CID 50917391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).