(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid

C36H52N8O11 — CID 10169453

IUPAC(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid
SMILESCO[C@@H]1[C@H](OC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)c2cccnc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C36H52N8O11/c1-20(2)9-10-25-35(3,55-25)31-30(52-4)24(11-12-36(31)19-53-36)54-34(51)42-18-27(46)43-22(8-6-14-40-33(37)38)32(50)41-17-26(45)44-23(15-28(47)48)29(49)21-7-5-13-39-16-21/h5,7,9,13,16,22-25,30-31H,6,8,10-12,14-15,17-19H2,1-4H3,(H,41,50)(H,42,51)(H,43,46)(H,44,45)(H,47,48)(H4,37,38,40)/t22-,23-,24+,25+,30+,31+,35+,36-/m0/s1
InChIKeyPFSIOJXPMFGVRG-WDYJGKLGSA-N
MW772.86 g/mol
LogP-0.32
Rot. Bonds20

About (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid

(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid (PubChem CID 10169453) has the molecular formula C36H52N8O11 and a molecular weight of 772.86 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid
PubChem CID10169453
Molecular FormulaC36H52N8O11
Molecular Weight772.86 g/mol
Exact Mass772.38
IUPAC Name(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid
SMILESCO[C@@H]1[C@H](OC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)c2cccnc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C36H52N8O11/c1-20(2)9-10-25-35(3,55-25)31-30(52-4)24(11-12-36(31)19-53-36)54-34(51)42-18-27(46)43-22(8-6-14-40-33(37)38)32(50)41-17-26(45)44-23(15-28(47)48)29(49)21-7-5-13-39-16-21/h5,7,9,13,16,22-25,30-31H,6,8,10-12,14-15,17-19H2,1-4H3,(H,41,50)(H,42,51)(H,43,46)(H,44,45)(H,47,48)(H4,37,38,40)/t22-,23-,24+,25+,30+,31+,35+,36-/m0/s1
InChIKeyPFSIOJXPMFGVRG-WDYJGKLGSA-N
XLogP-0.32
TPSA291.58 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.86
LogP ≤ 5-0.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-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]acetyl]amino]pentanoyl]amino]-1-hydroxyethyl]amino]-4-oxobutanoic acid
CID 89291327
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 58918913
[(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-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
CID 16734438
[(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
4-[[(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]benzoic acid
CID 138689978
[(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] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 6918653
methyl (2R)-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]-4-methylpentanoate
CID 44606825
[2-[2-[2-[2-[[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl] (2S)-2-amino-3-methylbutanoate
CID 122525008
[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[[9-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-8-oxononyl]carbamoyloxymethyl]-4-methylpentanoate
CID 158288267
[(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
[(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
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-piperidin-1-ylcarbamate
CID 14988889

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid?
The IUPAC name of (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid (CID 10169453) is (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid is CO[C@@H]1[C@H](OC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)c2cccnc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid?
The InChIKey is PFSIOJXPMFGVRG-WDYJGKLGSA-N. The full InChI is InChI=1S/C36H52N8O11/c1-20(2)9-10-25-35(3,55-25)31-30(52-4)24(11-12-36(31)19-53-36)54-34(51)42-18-27(46)43-22(8-6-14-40-33(37)38)32(50)41-17-26(45)44-23(15-28(47)48)29(49)21-7-5-13-39-16-21/h5,7,9,13,16,22-25,30-31H,6,8,10-12,14-15,17-19H2,1-4H3,(H,41,50)(H,42,51)(H,43,46)(H,44,45)(H,47,48)(H4,37,38,40)/t22-,23-,24+,25+,30+,31+,35+,36-/m0/s1.
What are the key properties of (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid?
(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid has a molecular weight of 772.86 g/mol, XLogP of -0.32, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 10169453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).