(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C24H36BrN3O3 — CID 148585553

IUPAC(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(Br)o1
InChIInChI=1S/C24H36BrN3O3/c1-2-18(29)6-4-3-5-7-20(23-26-15-21(25)31-23)27-22(30)19-14-24(19)10-12-28(13-11-24)16-17-8-9-17/h15,17,19-20H,2-14,16H2,1H3,(H,27,30)/t19-,20+/m1/s1
InChIKeyMZPQLGPCCSRXEO-UXHICEINSA-N
MW494.47 g/mol
LogP5.04
Rot. Bonds12

About (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 148585553) has the molecular formula C24H36BrN3O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID148585553
Molecular FormulaC24H36BrN3O3
Molecular Weight494.47 g/mol
Exact Mass493.19
IUPAC Name(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(Br)o1
InChIInChI=1S/C24H36BrN3O3/c1-2-18(29)6-4-3-5-7-20(23-26-15-21(25)31-23)27-22(30)19-14-24(19)10-12-28(13-11-24)16-17-8-9-17/h15,17,19-20H,2-14,16H2,1H3,(H,27,30)/t19-,20+/m1/s1
InChIKeyMZPQLGPCCSRXEO-UXHICEINSA-N
XLogP5.04
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 148585553) is (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC1CC1)CC2)c1ncc(Br)o1.
What is the InChIKey of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is MZPQLGPCCSRXEO-UXHICEINSA-N. The full InChI is InChI=1S/C24H36BrN3O3/c1-2-18(29)6-4-3-5-7-20(23-26-15-21(25)31-23)27-22(30)19-14-24(19)10-12-28(13-11-24)16-17-8-9-17/h15,17,19-20H,2-14,16H2,1H3,(H,27,30)/t19-,20+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(5-bromo-1,3-oxazol-2-yl)-7-oxononyl]-6-(cyclopropylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 148585553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).