2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide

C27H43N5O5 — CID 175504660

IUPAC2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide
SMILESCOCC(NC(=O)C(CC(=O)NCC(C)(C)C)NC1(CN)COC1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C27H43N5O5/c1-26(2,3)15-29-23(33)12-21(32-27(14-28)16-37-17-27)24(34)31-22(13-36-4)25(35)30-20-11-7-9-18-8-5-6-10-19(18)20/h5-6,8,10,20-22,32H,7,9,11-17,28H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t20-,21?,22?/m1/s1
InChIKeyQLGSWFHALOZVCK-ITAUSPCMSA-N
MW517.67 g/mol
LogP0.55
Rot. Bonds12

About 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide

2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide (PubChem CID 175504660) has the molecular formula C27H43N5O5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide.

Molecular Properties

Compound Name2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide
PubChem CID175504660
Molecular FormulaC27H43N5O5
Molecular Weight517.67 g/mol
Exact Mass517.33
IUPAC Name2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide
SMILESCOCC(NC(=O)C(CC(=O)NCC(C)(C)C)NC1(CN)COC1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C27H43N5O5/c1-26(2,3)15-29-23(33)12-21(32-27(14-28)16-37-17-27)24(34)31-22(13-36-4)25(35)30-20-11-7-9-18-8-5-6-10-19(18)20/h5-6,8,10,20-22,32H,7,9,11-17,28H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t20-,21?,22?/m1/s1
InChIKeyQLGSWFHALOZVCK-ITAUSPCMSA-N
XLogP0.55
TPSA143.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide with MolForge

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Related Compounds

1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide
CID 163322231
4-amino-3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
CID 81076134
4-amino-3-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide;hydrochloride
CID 120586516
tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 90201975
(2S)-2-amino-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 61155981
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
3-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)oxetane-3-carboxamide
CID 146022448
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
1-(1-methoxypropan-2-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 46800324
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(carbamoylamino)propanoate
CID 4012316
3-amino-3-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119948742
3-amino-2-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119674447

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide?
The IUPAC name of 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide (CID 175504660) is 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide.
What is the SMILES notation for 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide?
The canonical SMILES for 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide is COCC(NC(=O)C(CC(=O)NCC(C)(C)C)NC1(CN)COC1)C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide?
The InChIKey is QLGSWFHALOZVCK-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H43N5O5/c1-26(2,3)15-29-23(33)12-21(32-27(14-28)16-37-17-27)24(34)31-22(13-36-4)25(35)30-20-11-7-9-18-8-5-6-10-19(18)20/h5-6,8,10,20-22,32H,7,9,11-17,28H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t20-,21?,22?/m1/s1.
What are the key properties of 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide?
2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide has a molecular weight of 517.67 g/mol, XLogP of 0.55, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)oxetan-3-yl]amino]-N'-(2,2-dimethylpropyl)-N-[3-methoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]butanediamide is sourced from PubChem (CID 175504660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).