(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid

C30H43N3O6 — CID 58939000

IUPAC(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
SMILESCC(C)Oc1ccc(C2=NO[C@]3(C2)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C3)cc1
InChIInChI=1S/C30H43N3O6/c1-19(2)38-22-13-11-21(12-14-22)23-16-30(39-32-23)17-24(28(36)37)33(18-30)27(35)26(29(3,4)5)31-25(34)15-20-9-7-6-8-10-20/h11-14,19-20,24,26H,6-10,15-18H2,1-5H3,(H,31,34)(H,36,37)/t24-,26+,30+/m0/s1
InChIKeyBUKKDKPLGZXVEH-RFJFUGTDSA-N
MW541.69 g/mol
LogP4.52
Rot. Bonds8

About (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid

(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid (PubChem CID 58939000) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
PubChem CID58939000
Molecular FormulaC30H43N3O6
Molecular Weight541.69 g/mol
Exact Mass541.32
IUPAC Name(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
SMILESCC(C)Oc1ccc(C2=NO[C@]3(C2)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C3)cc1
InChIInChI=1S/C30H43N3O6/c1-19(2)38-22-13-11-21(12-14-22)23-16-30(39-32-23)17-24(28(36)37)33(18-30)27(35)26(29(3,4)5)31-25(34)15-20-9-7-6-8-10-20/h11-14,19-20,24,26H,6-10,15-18H2,1-5H3,(H,31,34)(H,36,37)/t24-,26+,30+/m0/s1
InChIKeyBUKKDKPLGZXVEH-RFJFUGTDSA-N
XLogP4.52
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?
The IUPAC name of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid (CID 58939000) is (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid.
What is the SMILES notation for (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?
The canonical SMILES for (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid is CC(C)Oc1ccc(C2=NO[C@]3(C2)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)CC2CCCCC2)C(C)(C)C)C3)cc1.
What is the InChIKey of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?
The InChIKey is BUKKDKPLGZXVEH-RFJFUGTDSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-19(2)38-22-13-11-21(12-14-22)23-16-30(39-32-23)17-24(28(36)37)33(18-30)27(35)26(29(3,4)5)31-25(34)15-20-9-7-6-8-10-20/h11-14,19-20,24,26H,6-10,15-18H2,1-5H3,(H,31,34)(H,36,37)/t24-,26+,30+/m0/s1.
What are the key properties of (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid?
(5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid has a molecular weight of 541.69 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-(4-propan-2-yloxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid is sourced from PubChem (CID 58939000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).