(3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide

C28H45F2N5O5 — CID 168976126

IUPAC(3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESCNC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C28H45F2N5O5/c1-26(2,3)21(34-25(40)31-5)24(39)35-16-28(12-7-6-8-13-28)15-19(35)22(37)33-18(11-14-27(4,29)30)20(36)23(38)32-17-9-10-17/h17-19,21H,6-16H2,1-5H3,(H,32,38)(H,33,37)(H2,31,34,40)/t18-,19-,21+/m0/s1
InChIKeyIBMWPTXMJVFLFJ-IRFCIJBXSA-N
MW569.69 g/mol
LogP2.65
Rot. Bonds10

About (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 168976126) has the molecular formula C28H45F2N5O5 and a molecular weight of 569.69 g/mol. Its IUPAC name is (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID168976126
Molecular FormulaC28H45F2N5O5
Molecular Weight569.69 g/mol
Exact Mass569.34
IUPAC Name(3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESCNC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIInChI=1S/C28H45F2N5O5/c1-26(2,3)21(34-25(40)31-5)24(39)35-16-28(12-7-6-8-13-28)15-19(35)22(37)33-18(11-14-27(4,29)30)20(36)23(38)32-17-9-10-17/h17-19,21H,6-16H2,1-5H3,(H,32,38)(H,33,37)(H2,31,34,40)/t18-,19-,21+/m0/s1
InChIKeyIBMWPTXMJVFLFJ-IRFCIJBXSA-N
XLogP2.65
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide (CID 168976126) is (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide is CNC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C.
What is the InChIKey of (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is IBMWPTXMJVFLFJ-IRFCIJBXSA-N. The full InChI is InChI=1S/C28H45F2N5O5/c1-26(2,3)21(34-25(40)31-5)24(39)35-16-28(12-7-6-8-13-28)15-19(35)22(37)33-18(11-14-27(4,29)30)20(36)23(38)32-17-9-10-17/h17-19,21H,6-16H2,1-5H3,(H,32,38)(H,33,37)(H2,31,34,40)/t18-,19-,21+/m0/s1.
What are the key properties of (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide?
(3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 569.69 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S)-1-(cyclopropylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-2-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 168976126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).