methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H44F2N4O6 — CID 168976165

IUPACmethyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC2(CCCC2)CC1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C28H44F2N4O6/c1-26(2,3)21(33-25(39)40-5)24(38)34-15-14-28(11-6-7-12-28)16-19(34)22(36)32-18(10-13-27(4,29)30)20(35)23(37)31-17-8-9-17/h17-19,21H,6-16H2,1-5H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19?,21+/m0/s1
InChIKeyDDNKJVYYJPDFOE-OWJBEEKMSA-N
MW570.68 g/mol
LogP3.08
Rot. Bonds10

About methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976165) has the molecular formula C28H44F2N4O6 and a molecular weight of 570.68 g/mol. Its IUPAC name is methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976165
Molecular FormulaC28H44F2N4O6
Molecular Weight570.68 g/mol
Exact Mass570.32
IUPAC Namemethyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC2(CCCC2)CC1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C28H44F2N4O6/c1-26(2,3)21(33-25(39)40-5)24(38)34-15-14-28(11-6-7-12-28)16-19(34)22(36)32-18(10-13-27(4,29)30)20(35)23(37)31-17-8-9-17/h17-19,21H,6-16H2,1-5H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19?,21+/m0/s1
InChIKeyDDNKJVYYJPDFOE-OWJBEEKMSA-N
XLogP3.08
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 53.08
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-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976165) is methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC2(CCCC2)CC1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DDNKJVYYJPDFOE-OWJBEEKMSA-N. The full InChI is InChI=1S/C28H44F2N4O6/c1-26(2,3)21(33-25(39)40-5)24(38)34-15-14-28(11-6-7-12-28)16-19(34)22(36)32-18(10-13-27(4,29)30)20(35)23(37)31-17-8-9-17/h17-19,21H,6-16H2,1-5H3,(H,31,37)(H,32,36)(H,33,39)/t18-,19?,21+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 570.68 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[9-[[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-8-azaspiro[4.5]decan-8-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).