benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate

C28H37N3O3 — CID 178019991

IUPACbenzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CC2(CC(N(C)Cc3ccccc3)C2)C1
InChIInChI=1S/C28H37N3O3/c1-21(2)25(26(32)34-18-23-13-9-6-10-14-23)30(4)27(33)31-19-28(20-31)15-24(16-28)29(3)17-22-11-7-5-8-12-22/h5-14,21,24-25H,15-20H2,1-4H3/t25-/m0/s1
InChIKeyZJEQZZRDCLYYRP-VWLOTQADSA-N
MW463.62 g/mol
LogP4.40
Rot. Bonds8

About benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate

benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate (PubChem CID 178019991) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate
PubChem CID178019991
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Namebenzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CC2(CC(N(C)Cc3ccccc3)C2)C1
InChIInChI=1S/C28H37N3O3/c1-21(2)25(26(32)34-18-23-13-9-6-10-14-23)30(4)27(33)31-19-28(20-31)15-24(16-28)29(3)17-22-11-7-5-8-12-22/h5-14,21,24-25H,15-20H2,1-4H3/t25-/m0/s1
InChIKeyZJEQZZRDCLYYRP-VWLOTQADSA-N
XLogP4.40
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate
CID 177219790
benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
CID 177220014
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 46193688
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
CID 54010967
7-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylic acid
CID 174216671
benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate
CID 177219826
benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate
CID 177219689
benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
CID 177219613

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate (CID 178019991) is benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CC2(CC(N(C)Cc3ccccc3)C2)C1.
What is the InChIKey of benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate?
The InChIKey is ZJEQZZRDCLYYRP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-21(2)25(26(32)34-18-23-13-9-6-10-14-23)30(4)27(33)31-19-28(20-31)15-24(16-28)29(3)17-22-11-7-5-8-12-22/h5-14,21,24-25H,15-20H2,1-4H3/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate?
benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 463.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 178019991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).