[2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

C33H40F6N6O6 — CID 167045035

IUPAC[2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1C(=O)OCOC(=O)C(N)CCCN=C(N)N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H40F6N6O6/c1-20(21-14-23(32(34,35)36)16-24(15-21)33(37,38)39)49-18-31(22-6-3-2-4-7-22)12-11-30(10-9-26(46)44-30)17-45(31)29(48)51-19-50-27(47)25(40)8-5-13-43-28(41)42/h2-4,6-7,14-16,20,25H,5,8-13,17-19,40H2,1H3,(H,44,46)(H4,41,42,43)/t20-,25?,30-,31-/m1/s1
InChIKeySMNDCUNENLQQFZ-ZAKIHAHYSA-N
MW730.71 g/mol
LogP4.46
Rot. Bonds12

About [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate

[2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate (PubChem CID 167045035) has the molecular formula C33H40F6N6O6 and a molecular weight of 730.71 g/mol. Its IUPAC name is [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Name[2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
PubChem CID167045035
Molecular FormulaC33H40F6N6O6
Molecular Weight730.71 g/mol
Exact Mass730.29
IUPAC Name[2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1C(=O)OCOC(=O)C(N)CCCN=C(N)N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H40F6N6O6/c1-20(21-14-23(32(34,35)36)16-24(15-21)33(37,38)39)49-18-31(22-6-3-2-4-7-22)12-11-30(10-9-26(46)44-30)17-45(31)29(48)51-19-50-27(47)25(40)8-5-13-43-28(41)42/h2-4,6-7,14-16,20,25H,5,8-13,17-19,40H2,1H3,(H,44,46)(H4,41,42,43)/t20-,25?,30-,31-/m1/s1
InChIKeySMNDCUNENLQQFZ-ZAKIHAHYSA-N
XLogP4.46
TPSA184.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.71
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-aminobutanoyloxymethyl (5S,8S)-8-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 167618911
[(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decan-9-yl]methyl 2-(2-methoxyethoxy)ethyl carbonate
CID 167045111
benzyl (8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2,4-dioxo-8-phenyl-3-phosphanyl-1,3,9-triazaspiro[4.5]decane-9-carboxylate
CID 89279403
(5S)-8-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
CID 154539379
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one;methane;sulfane
CID 158714409
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-methylidene-2-phenylpiperidine-1-carboxylate;benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylpiperidine-1-carboxylate;methane
CID 159489839
benzyl (5R)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-cyano-5-(2-oxopyrrolidin-1-yl)-2-phenylpiperidine-1-carboxylate
CID 91413202
(5R,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one
CID 11641619
N-[(2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-1-azabicyclo[3.1.0]hexan-5-yl]propanamide
CID 162546918
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-hydroxypropan-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpiperidine-1-carboxylate
CID 58701931
benzyl 5-acetyl-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenylpiperidine-1-carboxylate
CID 173472386
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenylpiperidine-1-carboxylate
CID 58723326

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?
The IUPAC name of [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate (CID 167045035) is [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1C(=O)OCOC(=O)C(N)CCCN=C(N)N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?
The InChIKey is SMNDCUNENLQQFZ-ZAKIHAHYSA-N. The full InChI is InChI=1S/C33H40F6N6O6/c1-20(21-14-23(32(34,35)36)16-24(15-21)33(37,38)39)49-18-31(22-6-3-2-4-7-22)12-11-30(10-9-26(46)44-30)17-45(31)29(48)51-19-50-27(47)25(40)8-5-13-43-28(41)42/h2-4,6-7,14-16,20,25H,5,8-13,17-19,40H2,1H3,(H,44,46)(H4,41,42,43)/t20-,25?,30-,31-/m1/s1.
What are the key properties of [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate?
[2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate has a molecular weight of 730.71 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(diaminomethylideneamino)pentanoyl]oxymethyl (5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-8-phenyl-1,9-diazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 167045035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).