methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H41F3N4O6 — CID 177381073

IUPACmethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(F)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C27H41F3N4O6/c1-25(2,3)20(33-24(39)40-4)23(38)34-15-26(11-6-5-7-12-26)14-18(34)21(36)32-17(10-13-27(28,29)30)19(35)22(37)31-16-8-9-16/h16-18,20H,5-15H2,1-4H3,(H,31,37)(H,32,36)(H,33,39)/t17-,18-,20+/m0/s1
InChIKeyUXRNXZHMBBPVRF-CMKODMSKSA-N
MW574.64 g/mol
LogP2.98
Rot. Bonds9

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 177381073) has the molecular formula C27H41F3N4O6 and a molecular weight of 574.64 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID177381073
Molecular FormulaC27H41F3N4O6
Molecular Weight574.64 g/mol
Exact Mass574.30
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(F)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C27H41F3N4O6/c1-25(2,3)20(33-24(39)40-4)23(38)34-15-26(11-6-5-7-12-26)14-18(34)21(36)32-17(10-13-27(28,29)30)19(35)22(37)31-16-8-9-16/h16-18,20H,5-15H2,1-4H3,(H,31,37)(H,32,36)(H,33,39)/t17-,18-,20+/m0/s1
InChIKeyUXRNXZHMBBPVRF-CMKODMSKSA-N
XLogP2.98
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl (3S)-6,6-difluoro-2-hydroxy-3-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azaspiro[4.5]decane-3-carbonyl]amino]heptanoate
CID 168976155
methyl N-[(2S)-1-[(2S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976232
methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976187
methyl N-[(2S)-1-[(2S,3R)-3-cyclohexyl-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976081
methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976342
methyl N-[(2R)-1-[(2S,4R)-2-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 168976186
methyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(3S,6R)-1-(cyclopropylamino)-6-fluoro-1,2-dioxoheptan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 177381076
methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-2-hydroxy-1-oxo-1-(pyridin-4-ylmethylamino)heptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976172
(5R,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylazetidine-3-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 25258501
methyl N-[(2S)-1-[(2S,4R)-2-[[(3S)-6,6-difluoro-1-(methylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-4-(trifluoromethyl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168976229
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 58963083
(5R,8S)-7-[(2S)-2-[[2-(aminomethylideneamino)-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 143787530

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 177381073) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(F)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UXRNXZHMBBPVRF-CMKODMSKSA-N. The full InChI is InChI=1S/C27H41F3N4O6/c1-25(2,3)20(33-24(39)40-4)23(38)34-15-26(11-6-5-7-12-26)14-18(34)21(36)32-17(10-13-27(28,29)30)19(35)22(37)31-16-8-9-16/h16-18,20H,5-15H2,1-4H3,(H,31,37)(H,32,36)(H,33,39)/t17-,18-,20+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 574.64 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(cyclopropylamino)-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 177381073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).