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

C29H48F2N4O6 — CID 168976221

IUPACmethyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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(C)(F)F)C(=O)C(=O)NCC(C)C)C(C)(C)C
InChIInChI=1S/C29H48F2N4O6/c1-18(2)16-32-24(38)21(36)19(11-14-28(6,30)31)33-23(37)20-15-29(12-9-8-10-13-29)17-35(20)25(39)22(27(3,4)5)34-26(40)41-7/h18-20,22H,8-17H2,1-7H3,(H,32,38)(H,33,37)(H,34,40)/t19-,20-,22+/m0/s1
InChIKeyVQDFCQYTKIDOQN-JAXLGGSGSA-N
MW586.72 g/mol
LogP3.57
Rot. Bonds11

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976221) has the molecular formula C29H48F2N4O6 and a molecular weight of 586.72 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976221
Molecular FormulaC29H48F2N4O6
Molecular Weight586.72 g/mol
Exact Mass586.35
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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(C)(F)F)C(=O)C(=O)NCC(C)C)C(C)(C)C
InChIInChI=1S/C29H48F2N4O6/c1-18(2)16-32-24(38)21(36)19(11-14-28(6,30)31)33-23(37)20-15-29(12-9-8-10-13-29)17-35(20)25(39)22(27(3,4)5)34-26(40)41-7/h18-20,22H,8-17H2,1-7H3,(H,32,38)(H,33,37)(H,34,40)/t19-,20-,22+/m0/s1
InChIKeyVQDFCQYTKIDOQN-JAXLGGSGSA-N
XLogP3.57
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 53.57
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)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-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-[(3S)-3-[[(3S)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976221) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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(C)(F)F)C(=O)C(=O)NCC(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VQDFCQYTKIDOQN-JAXLGGSGSA-N. The full InChI is InChI=1S/C29H48F2N4O6/c1-18(2)16-32-24(38)21(36)19(11-14-28(6,30)31)33-23(37)20-15-29(12-9-8-10-13-29)17-35(20)25(39)22(27(3,4)5)34-26(40)41-7/h18-20,22H,8-17H2,1-7H3,(H,32,38)(H,33,37)(H,34,40)/t19-,20-,22+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-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)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 586.72 g/mol, XLogP of 3.57, 11 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)-6,6-difluoro-1-(2-methylpropylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).