methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate

C30H42ClN3O7 — CID 58938847

IUPACmethyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(CC(c3cc(Cl)c(OC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C
InChIInChI=1S/C30H42ClN3O7/c1-29(2,3)26(32-25(35)12-18-10-8-7-9-11-18)27(36)34-17-30(16-22(34)28(37)40-6)15-21(33-41-30)19-13-20(31)24(39-5)14-23(19)38-4/h13-14,18,22,26H,7-12,15-17H2,1-6H3,(H,32,35)/t22-,26+,30+/m0/s1
InChIKeyOGHYUJJRFATLRN-ODTCIBSJSA-N
MW592.13 g/mol
LogP4.50
Rot. Bonds8

About methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate

methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate (PubChem CID 58938847) has the molecular formula C30H42ClN3O7 and a molecular weight of 592.13 g/mol. Its IUPAC name is methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
PubChem CID58938847
Molecular FormulaC30H42ClN3O7
Molecular Weight592.13 g/mol
Exact Mass591.27
IUPAC Namemethyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(CC(c3cc(Cl)c(OC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C
InChIInChI=1S/C30H42ClN3O7/c1-29(2,3)26(32-25(35)12-18-10-8-7-9-11-18)27(36)34-17-30(16-22(34)28(37)40-6)15-21(33-41-30)19-13-20(31)24(39-5)14-23(19)38-4/h13-14,18,22,26H,7-12,15-17H2,1-6H3,(H,32,35)/t22-,26+,30+/m0/s1
InChIKeyOGHYUJJRFATLRN-ODTCIBSJSA-N
XLogP4.50
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.13
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?
The IUPAC name of methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate (CID 58938847) is methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate.
What is the SMILES notation for methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?
The canonical SMILES for methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate is COC(=O)[C@@H]1C[C@]2(CC(c3cc(Cl)c(OC)cc3OC)=NO2)CN1C(=O)[C@@H](NC(=O)CC1CCCCC1)C(C)(C)C.
What is the InChIKey of methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?
The InChIKey is OGHYUJJRFATLRN-ODTCIBSJSA-N. The full InChI is InChI=1S/C30H42ClN3O7/c1-29(2,3)26(32-25(35)12-18-10-8-7-9-11-18)27(36)34-17-30(16-22(34)28(37)40-6)15-21(33-41-30)19-13-20(31)24(39-5)14-23(19)38-4/h13-14,18,22,26H,7-12,15-17H2,1-6H3,(H,32,35)/t22-,26+,30+/m0/s1.
What are the key properties of methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate?
methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate has a molecular weight of 592.13 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S)-3-(5-chloro-2,4-dimethoxyphenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylate is sourced from PubChem (CID 58938847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).