tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C35H62N6O4 — CID 145496741

IUPACtert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC/C=C(\NC(C(=O)N1CC(N)CC1C=O)C(C)(C)C)[C@H](C)N(C)C(=O)OC(C)(C)C.CN.CNC1CCCc2ccccc21
InChIInChI=1S/C23H42N4O4.C11H15N.CH5N/c1-10-11-18(15(2)26(9)21(30)31-23(6,7)8)25-19(22(3,4)5)20(29)27-13-16(24)12-17(27)14-28;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-2/h11,14-17,19,25H,10,12-13,24H2,1-9H3;2-3,5,7,11-12H,4,6,8H2,1H3;2H2,1H3/b18-11-;;/t15-,16?,17?,19?;;/m0../s1
InChIKeyXWDXNMUTYDMCIW-XIZSWNGUSA-N
MW630.92 g/mol
LogP4.53
Rot. Bonds8

About tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 145496741) has the molecular formula C35H62N6O4 and a molecular weight of 630.92 g/mol. Its IUPAC name is tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Nametert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID145496741
Molecular FormulaC35H62N6O4
Molecular Weight630.92 g/mol
Exact Mass630.48
IUPAC Nametert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCC/C=C(\NC(C(=O)N1CC(N)CC1C=O)C(C)(C)C)[C@H](C)N(C)C(=O)OC(C)(C)C.CN.CNC1CCCc2ccccc21
InChIInChI=1S/C23H42N4O4.C11H15N.CH5N/c1-10-11-18(15(2)26(9)21(30)31-23(6,7)8)25-19(22(3,4)5)20(29)27-13-16(24)12-17(27)14-28;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-2/h11,14-17,19,25H,10,12-13,24H2,1-9H3;2-3,5,7,11-12H,4,6,8H2,1H3;2H2,1H3/b18-11-;;/t15-,16?,17?,19?;;/m0../s1
InChIKeyXWDXNMUTYDMCIW-XIZSWNGUSA-N
XLogP4.53
TPSA143.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.92
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[1-[(4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126725333
tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
CID 143537833
(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70988087
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 118497911
4-[[(3S,5S)-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]oxymethyl]benzoic acid
CID 118129111
1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-[2-[1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-5-formylpyrrolidin-3-yl]oxyethynoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;ethane;methanol;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 143537776
tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59440303
tert-butyl N-[(2S)-1-[[3,3-dimethyl-1-oxo-1-[(2S,5S)-2-phenyl-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59415568
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 118497893
tert-butyl N-[1-[[1-(4-benzamido-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123499472
(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 178083801
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 152988283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 145496741) is tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CC/C=C(\NC(C(=O)N1CC(N)CC1C=O)C(C)(C)C)[C@H](C)N(C)C(=O)OC(C)(C)C.CN.CNC1CCCc2ccccc21.
What is the InChIKey of tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is XWDXNMUTYDMCIW-XIZSWNGUSA-N. The full InChI is InChI=1S/C23H42N4O4.C11H15N.CH5N/c1-10-11-18(15(2)26(9)21(30)31-23(6,7)8)25-19(22(3,4)5)20(29)27-13-16(24)12-17(27)14-28;1-12-11-8-4-6-9-5-2-3-7-10(9)11;1-2/h11,14-17,19,25H,10,12-13,24H2,1-9H3;2-3,5,7,11-12H,4,6,8H2,1H3;2H2,1H3/b18-11-;;/t15-,16?,17?,19?;;/m0../s1.
What are the key properties of tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?
tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 630.92 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 145496741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).