N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide

C20H29F2N5O5 — CID 11442479

IUPACN-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide
SMILESCC[C@H](NC(=O)[C@H](CC(C)(F)F)NC(=O)N1CCCOCC1)C(=O)c1nc(C2CC2)no1
InChIInChI=1S/C20H29F2N5O5/c1-3-13(15(28)18-25-16(26-32-18)12-5-6-12)23-17(29)14(11-20(2,21)22)24-19(30)27-7-4-9-31-10-8-27/h12-14H,3-11H2,1-2H3,(H,23,29)(H,24,30)/t13-,14-/m0/s1
InChIKeyNSFHBYZSSQYMGC-KBPBESRZSA-N
MW457.48 g/mol
LogP1.87
Rot. Bonds9

About N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide

N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide (PubChem CID 11442479) has the molecular formula C20H29F2N5O5 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide
PubChem CID11442479
Molecular FormulaC20H29F2N5O5
Molecular Weight457.48 g/mol
Exact Mass457.21
IUPAC NameN-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide
SMILESCC[C@H](NC(=O)[C@H](CC(C)(F)F)NC(=O)N1CCCOCC1)C(=O)c1nc(C2CC2)no1
InChIInChI=1S/C20H29F2N5O5/c1-3-13(15(28)18-25-16(26-32-18)12-5-6-12)23-17(29)14(11-20(2,21)22)24-19(30)27-7-4-9-31-10-8-27/h12-14H,3-11H2,1-2H3,(H,23,29)(H,24,30)/t13-,14-/m0/s1
InChIKeyNSFHBYZSSQYMGC-KBPBESRZSA-N
XLogP1.87
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide (CID 11442479) is N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide is CC[C@H](NC(=O)[C@H](CC(C)(F)F)NC(=O)N1CCCOCC1)C(=O)c1nc(C2CC2)no1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide?
The InChIKey is NSFHBYZSSQYMGC-KBPBESRZSA-N. The full InChI is InChI=1S/C20H29F2N5O5/c1-3-13(15(28)18-25-16(26-32-18)12-5-6-12)23-17(29)14(11-20(2,21)22)24-19(30)27-7-4-9-31-10-8-27/h12-14H,3-11H2,1-2H3,(H,23,29)(H,24,30)/t13-,14-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide?
N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-oxobutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 11442479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).