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

C27H44F2N4O6 — CID 168976123

IUPACmethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(ethylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C27H44F2N4O6/c1-7-30-22(36)19(34)17(11-14-26(5,28)29)31-21(35)18-15-27(12-9-8-10-13-27)16-33(18)23(37)20(25(2,3)4)32-24(38)39-6/h17-18,20H,7-16H2,1-6H3,(H,30,36)(H,31,35)(H,32,38)/t17-,18-,20+/m0/s1
InChIKeyMJFSQVQKTZGBJS-CMKODMSKSA-N
MW558.67 g/mol
LogP2.93
Rot. Bonds10

About methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(ethylamino)-6,6-difluoro-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)-1-(ethylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976123) has the molecular formula C27H44F2N4O6 and a molecular weight of 558.67 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(ethylamino)-6,6-difluoro-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)-1-(ethylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID168976123
Molecular FormulaC27H44F2N4O6
Molecular Weight558.67 g/mol
Exact Mass558.32
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(ethylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C27H44F2N4O6/c1-7-30-22(36)19(34)17(11-14-26(5,28)29)31-21(35)18-15-27(12-9-8-10-13-27)16-33(18)23(37)20(25(2,3)4)32-24(38)39-6/h17-18,20H,7-16H2,1-6H3,(H,30,36)(H,31,35)(H,32,38)/t17-,18-,20+/m0/s1
InChIKeyMJFSQVQKTZGBJS-CMKODMSKSA-N
XLogP2.93
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 52.93
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-(ethylamino)-6,6-difluoro-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)-1-(ethylamino)-6,6-difluoro-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)-1-(ethylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976123) is methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(ethylamino)-6,6-difluoro-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)-1-(ethylamino)-6,6-difluoro-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)-1-(ethylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(ethylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MJFSQVQKTZGBJS-CMKODMSKSA-N. The full InChI is InChI=1S/C27H44F2N4O6/c1-7-30-22(36)19(34)17(11-14-26(5,28)29)31-21(35)18-15-27(12-9-8-10-13-27)16-33(18)23(37)20(25(2,3)4)32-24(38)39-6/h17-18,20H,7-16H2,1-6H3,(H,30,36)(H,31,35)(H,32,38)/t17-,18-,20+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(3S)-1-(ethylamino)-6,6-difluoro-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)-1-(ethylamino)-6,6-difluoro-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 558.67 g/mol, XLogP of 2.93, 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-[(3S)-3-[[(3S)-1-(ethylamino)-6,6-difluoro-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 168976123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).