[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate

C29H50N4O7 — CID 148967407

IUPAC[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate
SMILESCNCC(=O)NCCCCCCNC(=O)CCNC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC
InChIInChI=1S/C29H50N4O7/c1-20(2)10-11-22-28(3,40-22)26-25(37-5)21(12-14-29(26)19-38-29)39-27(36)33-17-13-23(34)31-15-8-6-7-9-16-32-24(35)18-30-4/h10,21-22,25-26,30H,6-9,11-19H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/t21?,22-,25?,26?,28?,29+/m1/s1
InChIKeyPTERXIGZUQEPJA-LJKLMCTESA-N
MW566.74 g/mol
LogP2.19
Rot. Bonds17

About [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate

[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate (PubChem CID 148967407) has the molecular formula C29H50N4O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate
PubChem CID148967407
Molecular FormulaC29H50N4O7
Molecular Weight566.74 g/mol
Exact Mass566.37
IUPAC Name[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate
SMILESCNCC(=O)NCCCCCCNC(=O)CCNC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC
InChIInChI=1S/C29H50N4O7/c1-20(2)10-11-22-28(3,40-22)26-25(37-5)21(12-14-29(26)19-38-29)39-27(36)33-17-13-23(34)31-15-8-6-7-9-16-32-24(35)18-30-4/h10,21-22,25-26,30H,6-9,11-19H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/t21?,22-,25?,26?,28?,29+/m1/s1
InChIKeyPTERXIGZUQEPJA-LJKLMCTESA-N
XLogP2.19
TPSA142.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate
CID 88870406
[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate
CID 158489485
[(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate
CID 146266242
2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid
CID 142605936
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
CID 20872960
10-O-[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 1-O-methyl decanedioate
CID 88931311
[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 126539445
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
CID 14988890
[(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate
CID 167548475
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(4-oxohexanoyl)carbamate
CID 89440988
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(pentylamino)acetate
CID 23547027

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate?
The IUPAC name of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate (CID 148967407) is [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate?
The canonical SMILES for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate is CNCC(=O)NCCCCCCNC(=O)CCNC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.
What is the InChIKey of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate?
The InChIKey is PTERXIGZUQEPJA-LJKLMCTESA-N. The full InChI is InChI=1S/C29H50N4O7/c1-20(2)10-11-22-28(3,40-22)26-25(37-5)21(12-14-29(26)19-38-29)39-27(36)33-17-13-23(34)31-15-8-6-7-9-16-32-24(35)18-30-4/h10,21-22,25-26,30H,6-9,11-19H2,1-5H3,(H,31,34)(H,32,35)(H,33,36)/t21?,22-,25?,26?,28?,29+/m1/s1.
What are the key properties of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate?
[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate has a molecular weight of 566.74 g/mol, XLogP of 2.19, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-[6-[[2-(methylamino)acetyl]amino]hexylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 148967407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).