tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine

C60H85N9O10 — CID 54164530

IUPACtert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine
SMILESC/C=C/c1ccc(N(C)C(=O)OC(C)(C)C)nc1.CCOC(=O)CC(N)c1ccc(N(C)C(=O)OC(C)(C)C)nc1.CCOC(=O)CC(NCc1ccccc1)c1ccc(N(C)C(=O)OC(C)(C)C)nc1.NCc1ccccc1
InChIInChI=1S/C23H31N3O4.C16H25N3O4.C14H20N2O2.C7H9N/c1-6-29-21(27)14-19(24-15-17-10-8-7-9-11-17)18-12-13-20(25-16-18)26(5)22(28)30-23(2,3)4;1-6-22-14(20)9-12(17)11-7-8-13(18-10-11)19(5)15(21)23-16(2,3)4;1-6-7-11-8-9-12(15-10-11)16(5)13(17)18-14(2,3)4;8-6-7-4-2-1-3-5-7/h7-13,16,19,24H,6,14-15H2,1-5H3;7-8,10,12H,6,9,17H2,1-5H3;6-10H,1-5H3;1-5H,6,8H2/b;;7-6+;
InChIKeyOQSINOZJSCGJLO-ZGUYPJSLSA-N
MW1092.39 g/mol
LogP11.27
Rot. Bonds16

About tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine

tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine (PubChem CID 54164530) has the molecular formula C60H85N9O10 and a molecular weight of 1092.39 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine
PubChem CID54164530
Molecular FormulaC60H85N9O10
Molecular Weight1092.39 g/mol
Exact Mass1091.64
IUPAC Nametert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine
SMILESC/C=C/c1ccc(N(C)C(=O)OC(C)(C)C)nc1.CCOC(=O)CC(N)c1ccc(N(C)C(=O)OC(C)(C)C)nc1.CCOC(=O)CC(NCc1ccccc1)c1ccc(N(C)C(=O)OC(C)(C)C)nc1.NCc1ccccc1
InChIInChI=1S/C23H31N3O4.C16H25N3O4.C14H20N2O2.C7H9N/c1-6-29-21(27)14-19(24-15-17-10-8-7-9-11-17)18-12-13-20(25-16-18)26(5)22(28)30-23(2,3)4;1-6-22-14(20)9-12(17)11-7-8-13(18-10-11)19(5)15(21)23-16(2,3)4;1-6-7-11-8-9-12(15-10-11)16(5)13(17)18-14(2,3)4;8-6-7-4-2-1-3-5-7/h7-13,16,19,24H,6,14-15H2,1-5H3;7-8,10,12H,6,9,17H2,1-5H3;6-10H,1-5H3;1-5H,6,8H2/b;;7-6+;
InChIKeyOQSINOZJSCGJLO-ZGUYPJSLSA-N
XLogP11.27
TPSA243.96 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.39
LogP ≤ 511.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine with MolForge

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Related Compounds

tert-butyl (2R,5S)-5-({[(4-fluorobenzyl)carbamoyl]oxy}methyl)-2-[2-(2-{[N-(methoxycarbonyl)-beta-phenyl-L-phenylalanyl]amino}pyridin-3-yl)ethyl]morpholine-4-carboxylate
CID 86726316
2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium
CID 89068491
3-(6-amino-3-pyridinyl)-N-methylpropanamide;tert-butyl 4-(6-amino-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate;tert-butyl 4-(6-amino-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate;methyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;methyl 1-(6-amino-3-pyridinyl)piperidine-4-carboxylate
CID 158013612
Methyl 4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591578
Methyl 3-phenyl-3-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]propanoate
CID 51116585
3-[6-[[2-[4-[(2-Methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(oxane-4-carbonylamino)propanoic acid
CID 18404679
Ethyl 3-[4-[(3-methyl-2,7-naphthyridin-1-yl)amino]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614012
Cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
CID 19391262
Cyclohexylmethyl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391263
2-Methylpropyl 4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391592
Propan-2-yl 4-[[1-(5-carbamimidoyl-2-pyridinyl)piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391634
Ethyl 3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 20691569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine?
The IUPAC name of tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine (CID 54164530) is tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine.
What is the SMILES notation for tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine?
The canonical SMILES for tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine is C/C=C/c1ccc(N(C)C(=O)OC(C)(C)C)nc1.CCOC(=O)CC(N)c1ccc(N(C)C(=O)OC(C)(C)C)nc1.CCOC(=O)CC(NCc1ccccc1)c1ccc(N(C)C(=O)OC(C)(C)C)nc1.NCc1ccccc1.
What is the InChIKey of tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine?
The InChIKey is OQSINOZJSCGJLO-ZGUYPJSLSA-N. The full InChI is InChI=1S/C23H31N3O4.C16H25N3O4.C14H20N2O2.C7H9N/c1-6-29-21(27)14-19(24-15-17-10-8-7-9-11-17)18-12-13-20(25-16-18)26(5)22(28)30-23(2,3)4;1-6-22-14(20)9-12(17)11-7-8-13(18-10-11)19(5)15(21)23-16(2,3)4;1-6-7-11-8-9-12(15-10-11)16(5)13(17)18-14(2,3)4;8-6-7-4-2-1-3-5-7/h7-13,16,19,24H,6,14-15H2,1-5H3;7-8,10,12H,6,9,17H2,1-5H3;6-10H,1-5H3;1-5H,6,8H2/b;;7-6+;.
What are the key properties of tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine?
tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine has a molecular weight of 1092.39 g/mol, XLogP of 11.27, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[5-[(E)-prop-1-enyl]-2-pyridinyl]carbamate;ethyl 3-amino-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;ethyl 3-(benzylamino)-3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]propanoate;phenylmethanamine is sourced from PubChem (CID 54164530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).