1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C63H93BrN6O13 — CID 160929443

IUPAC1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc2occc2c1.CC(C)(C)OC(=O)NCCC(=O)O.CC(C)CBr.CC(C)CN(Cc1ccc2occc2c1)C(=O)CCN(CC(C)C)C(=O)OC(C)(C)C.NCc1ccc2occc2c1
InChIInChI=1S/C25H38N2O4.C17H22N2O4.C9H9NO.C8H15NO4.C4H9Br/c1-18(2)15-26(24(29)31-25(5,6)7)12-10-23(28)27(16-19(3)4)17-20-8-9-22-21(14-20)11-13-30-22;1-17(2,3)23-16(21)18-8-6-15(20)19-11-12-4-5-14-13(10-12)7-9-22-14;10-6-7-1-2-9-8(5-7)3-4-11-9;1-8(2,3)13-7(12)9-5-4-6(10)11;1-4(2)3-5/h8-9,11,13-14,18-19H,10,12,15-17H2,1-7H3;4-5,7,9-10H,6,8,11H2,1-3H3,(H,18,21)(H,19,20);1-5H,6,10H2;4-5H2,1-3H3,(H,9,12)(H,10,11);4H,3H2,1-2H3
InChIKeySTBLAYLMFRIDFU-UHFFFAOYSA-N
MW1222.37 g/mol
LogP13.58
Rot. Bonds19

About 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 160929443) has the molecular formula C63H93BrN6O13 and a molecular weight of 1222.37 g/mol. Its IUPAC name is 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID160929443
Molecular FormulaC63H93BrN6O13
Molecular Weight1222.37 g/mol
Exact Mass1220.60
IUPAC Name1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc2occc2c1.CC(C)(C)OC(=O)NCCC(=O)O.CC(C)CBr.CC(C)CN(Cc1ccc2occc2c1)C(=O)CCN(CC(C)C)C(=O)OC(C)(C)C.NCc1ccc2occc2c1
InChIInChI=1S/C25H38N2O4.C17H22N2O4.C9H9NO.C8H15NO4.C4H9Br/c1-18(2)15-26(24(29)31-25(5,6)7)12-10-23(28)27(16-19(3)4)17-20-8-9-22-21(14-20)11-13-30-22;1-17(2,3)23-16(21)18-8-6-15(20)19-11-12-4-5-14-13(10-12)7-9-22-14;10-6-7-1-2-9-8(5-7)3-4-11-9;1-8(2,3)13-7(12)9-5-4-6(10)11;1-4(2)3-5/h8-9,11,13-14,18-19H,10,12,15-17H2,1-7H3;4-5,7,9-10H,6,8,11H2,1-3H3,(H,18,21)(H,19,20);1-5H,6,10H2;4-5H2,1-3H3,(H,9,12)(H,10,11);4H,3H2,1-2H3
InChIKeySTBLAYLMFRIDFU-UHFFFAOYSA-N
XLogP13.58
TPSA258.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.37
LogP ≤ 513.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate
CID 59722487
tert-butyl N-[(2S,4Z,5Z)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-ethylidene-1-oxoocta-5,7-dien-2-yl]carbamate
CID 145147487
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
CID 155119612
ethyl 2-(1-benzofuran-5-ylmethylcarbamoylamino)acetate
CID 67258307
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
tert-butyl N-[(2R)-1-(1-benzofuran-5-yl)propan-2-yl]-N-methylcarbamate
CID 168745505
tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate
CID 59722480
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-propylpropanamide
CID 58276832
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 158165909
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 160929443) is 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc2occc2c1.CC(C)(C)OC(=O)NCCC(=O)O.CC(C)CBr.CC(C)CN(Cc1ccc2occc2c1)C(=O)CCN(CC(C)C)C(=O)OC(C)(C)C.NCc1ccc2occc2c1.
What is the InChIKey of 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is STBLAYLMFRIDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4.C17H22N2O4.C9H9NO.C8H15NO4.C4H9Br/c1-18(2)15-26(24(29)31-25(5,6)7)12-10-23(28)27(16-19(3)4)17-20-8-9-22-21(14-20)11-13-30-22;1-17(2,3)23-16(21)18-8-6-15(20)19-11-12-4-5-14-13(10-12)7-9-22-14;10-6-7-1-2-9-8(5-7)3-4-11-9;1-8(2,3)13-7(12)9-5-4-6(10)11;1-4(2)3-5/h8-9,11,13-14,18-19H,10,12,15-17H2,1-7H3;4-5,7,9-10H,6,8,11H2,1-3H3,(H,18,21)(H,19,20);1-5H,6,10H2;4-5H2,1-3H3,(H,9,12)(H,10,11);4H,3H2,1-2H3.
What are the key properties of 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1222.37 g/mol, XLogP of 13.58, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-5-ylmethanamine;1-bromo-2-methylpropane;tert-butyl N-[3-(1-benzofuran-5-ylmethylamino)-3-oxopropyl]carbamate;tert-butyl N-[3-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-3-oxopropyl]-N-(2-methylpropyl)carbamate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 160929443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).