methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate

C24H36ClN3O3 — CID 59686181

IUPACmethyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(Cl)cc1
InChIInChI=1S/C24H36ClN3O3/c1-16(2)14-20(22(29)31-5)26-23(30)27-12-10-24(11-13-27)15-28(17(3)4)21(24)18-6-8-19(25)9-7-18/h6-9,16-17,20-21H,10-15H2,1-5H3,(H,26,30)/t20-,21?/m0/s1
InChIKeySSMGKGLMWPNGIW-BGERDNNASA-N
MW450.02 g/mol
LogP4.48
Rot. Bonds6

About methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate (PubChem CID 59686181) has the molecular formula C24H36ClN3O3 and a molecular weight of 450.02 g/mol. Its IUPAC name is methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate
PubChem CID59686181
Molecular FormulaC24H36ClN3O3
Molecular Weight450.02 g/mol
Exact Mass449.24
IUPAC Namemethyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(Cl)cc1
InChIInChI=1S/C24H36ClN3O3/c1-16(2)14-20(22(29)31-5)26-23(30)27-12-10-24(11-13-27)15-28(17(3)4)21(24)18-6-8-19(25)9-7-18/h6-9,16-17,20-21H,10-15H2,1-5H3,(H,26,30)/t20-,21?/m0/s1
InChIKeySSMGKGLMWPNGIW-BGERDNNASA-N
XLogP4.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate (CID 59686181) is methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate?
The InChIKey is SSMGKGLMWPNGIW-BGERDNNASA-N. The full InChI is InChI=1S/C24H36ClN3O3/c1-16(2)14-20(22(29)31-5)26-23(30)27-12-10-24(11-13-27)15-28(17(3)4)21(24)18-6-8-19(25)9-7-18/h6-9,16-17,20-21H,10-15H2,1-5H3,(H,26,30)/t20-,21?/m0/s1.
What are the key properties of methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate has a molecular weight of 450.02 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 59686181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).