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

C20H31F2N5O5 — CID 91407625

IUPACN-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide
SMILESCC[C@H](NC(=O)C(CC(C)(F)F)NC(=O)N1CCCOCC1)[C@H](O)c1nc(C2CC2)no1
InChIInChI=1S/C20H31F2N5O5/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/h12-15,28H,3-11H2,1-2H3,(H,23,29)(H,24,30)/t13-,14?,15-/m0/s1
InChIKeyZIAVYZBESOLHCZ-LWEDLAQUSA-N
MW459.49 g/mol
LogP1.72
Rot. Bonds9

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

N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide (PubChem CID 91407625) has the molecular formula C20H31F2N5O5 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide
PubChem CID91407625
Molecular FormulaC20H31F2N5O5
Molecular Weight459.49 g/mol
Exact Mass459.23
IUPAC NameN-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide
SMILESCC[C@H](NC(=O)C(CC(C)(F)F)NC(=O)N1CCCOCC1)[C@H](O)c1nc(C2CC2)no1
InChIInChI=1S/C20H31F2N5O5/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/h12-15,28H,3-11H2,1-2H3,(H,23,29)(H,24,30)/t13-,14?,15-/m0/s1
InChIKeyZIAVYZBESOLHCZ-LWEDLAQUSA-N
XLogP1.72
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-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-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide (CID 91407625) is N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide is CC[C@H](NC(=O)C(CC(C)(F)F)NC(=O)N1CCCOCC1)[C@H](O)c1nc(C2CC2)no1.
What is the InChIKey of N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide?
The InChIKey is ZIAVYZBESOLHCZ-LWEDLAQUSA-N. The full InChI is InChI=1S/C20H31F2N5O5/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/h12-15,28H,3-11H2,1-2H3,(H,23,29)(H,24,30)/t13-,14?,15-/m0/s1.
What are the key properties of N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide?
N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S,2S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-hydroxybutan-2-yl]amino]-4,4-difluoro-1-oxopentan-2-yl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 91407625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).