(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C27H37F2N5O5 — CID 167425073

IUPAC(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(F)(F)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1OCCCNC1=O)[C@H]1C=C[C@@H]2C1)C(C)(C)C
InChIInChI=1S/C27H37F2N5O5/c1-26(2,3)21(33-25(38)27(4,28)29)24(37)34-13-17-14-6-7-15(10-14)19(17)20(34)23(36)32-16(12-30)11-18-22(35)31-8-5-9-39-18/h6-7,14-21H,5,8-11,13H2,1-4H3,(H,31,35)(H,32,36)(H,33,38)/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeyKHTKEAXHDUMOQV-GRWISUQFSA-N
MW549.62 g/mol
LogP1.13
Rot. Bonds7

About (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167425073) has the molecular formula C27H37F2N5O5 and a molecular weight of 549.62 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID167425073
Molecular FormulaC27H37F2N5O5
Molecular Weight549.62 g/mol
Exact Mass549.28
IUPAC Name(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(F)(F)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1OCCCNC1=O)[C@H]1C=C[C@@H]2C1)C(C)(C)C
InChIInChI=1S/C27H37F2N5O5/c1-26(2,3)21(33-25(38)27(4,28)29)24(37)34-13-17-14-6-7-15(10-14)19(17)20(34)23(36)32-16(12-30)11-18-22(35)31-8-5-9-39-18/h6-7,14-21H,5,8-11,13H2,1-4H3,(H,31,35)(H,32,36)(H,33,38)/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeyKHTKEAXHDUMOQV-GRWISUQFSA-N
XLogP1.13
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167425073) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(F)(F)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1OCCCNC1=O)[C@H]1C=C[C@@H]2C1)C(C)(C)C.
What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is KHTKEAXHDUMOQV-GRWISUQFSA-N. The full InChI is InChI=1S/C27H37F2N5O5/c1-26(2,3)21(33-25(38)27(4,28)29)24(37)34-13-17-14-6-7-15(10-14)19(17)20(34)23(36)32-16(12-30)11-18-22(35)31-8-5-9-39-18/h6-7,14-21H,5,8-11,13H2,1-4H3,(H,31,35)(H,32,36)(H,33,38)/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(2S)-3-oxo-1,4-oxazepan-2-yl]ethyl]-4-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167425073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).