1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid

C77H120ClN9O14S2 — CID 158555091

IUPAC1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
SMILESC.C.C.CC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)C(=O)O.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CNCC(C)C.O=S(=O)(Cl)c1ccc2occc2c1
InChIInChI=1S/C24H31N3O4S.C21H35N3O3.C13H18N2O4.C8H5ClO3S.C8H19N.3CH4/c1-17(2)15-27(16-18(3)4)24(28)22(12-19-6-5-10-25-14-19)26-32(29,30)21-7-8-23-20(13-21)9-11-31-23;1-15(2)13-24(14-16(3)4)19(25)18(11-17-9-8-10-22-12-17)23-20(26)27-21(5,6)7;1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9;9-13(10,11)7-1-2-8-6(5-7)3-4-12-8;1-7(2)5-9-6-8(3)4;;;/h5-11,13-14,17-18,22,26H,12,15-16H2,1-4H3;8-10,12,15-16,18H,11,13-14H2,1-7H3,(H,23,26);4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17);1-5H;7-9H,5-6H2,1-4H3;3*1H4/t22-;18-;10-;;;;;/m000...../s1
InChIKeyHQEOBVIDTTUMGJ-GYEAZEMTSA-N
MW1495.44 g/mol
LogP15.27
Rot. Bonds27

About 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid

1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 158555091) has the molecular formula C77H120ClN9O14S2 and a molecular weight of 1495.44 g/mol. Its IUPAC name is 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
PubChem CID158555091
Molecular FormulaC77H120ClN9O14S2
Molecular Weight1495.44 g/mol
Exact Mass1493.81
IUPAC Name1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
SMILESC.C.C.CC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)C(=O)O.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CNCC(C)C.O=S(=O)(Cl)c1ccc2occc2c1
InChIInChI=1S/C24H31N3O4S.C21H35N3O3.C13H18N2O4.C8H5ClO3S.C8H19N.3CH4/c1-17(2)15-27(16-18(3)4)24(28)22(12-19-6-5-10-25-14-19)26-32(29,30)21-7-8-23-20(13-21)9-11-31-23;1-15(2)13-24(14-16(3)4)19(25)18(11-17-9-8-10-22-12-17)23-20(26)27-21(5,6)7;1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9;9-13(10,11)7-1-2-8-6(5-7)3-4-12-8;1-7(2)5-9-6-8(3)4;;;/h5-11,13-14,17-18,22,26H,12,15-16H2,1-4H3;8-10,12,15-16,18H,11,13-14H2,1-7H3,(H,23,26);4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17);1-5H;7-9H,5-6H2,1-4H3;3*1H4/t22-;18-;10-;;;;;/m000...../s1
InChIKeyHQEOBVIDTTUMGJ-GYEAZEMTSA-N
XLogP15.27
TPSA311.87 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.44
LogP ≤ 515.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939
(2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide
CID 58276953
(2S)-3-(1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15481925
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
N-(1-benzofuran-5-ylmethyl)-2-methylpropan-1-amine;1-(1-benzofuran-5-yl)-N-[(5-methyl-3-pyridinyl)methyl]methanamine;N-[3-[1-benzofuran-5-ylsulfonyl(2-pyridin-3-ylethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-3-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;N-[3-[3,3-dimethylbutanoyl(2-methylpropyl)amino]propyl]-N-(2-pyridin-3-ylethyl)-1-benzofuran-5-carboxamide
CID 162186185
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 58276819
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide
CID 155119611
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
CID 155119612
tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate
CID 59722480

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid (CID 158555091) is 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid is C.C.C.CC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)C(=O)O.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C.CC(C)CN(CC(C)C)C(=O)[C@H](Cc1cccnc1)NS(=O)(=O)c1ccc2occc2c1.CC(C)CNCC(C)C.O=S(=O)(Cl)c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is HQEOBVIDTTUMGJ-GYEAZEMTSA-N. The full InChI is InChI=1S/C24H31N3O4S.C21H35N3O3.C13H18N2O4.C8H5ClO3S.C8H19N.3CH4/c1-17(2)15-27(16-18(3)4)24(28)22(12-19-6-5-10-25-14-19)26-32(29,30)21-7-8-23-20(13-21)9-11-31-23;1-15(2)13-24(14-16(3)4)19(25)18(11-17-9-8-10-22-12-17)23-20(26)27-21(5,6)7;1-13(2,3)19-12(18)15-10(11(16)17)7-9-5-4-6-14-8-9;9-13(10,11)7-1-2-8-6(5-7)3-4-12-8;1-7(2)5-9-6-8(3)4;;;/h5-11,13-14,17-18,22,26H,12,15-16H2,1-4H3;8-10,12,15-16,18H,11,13-14H2,1-7H3,(H,23,26);4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17);1-5H;7-9H,5-6H2,1-4H3;3*1H4/t22-;18-;10-;;;;;/m000...../s1.
What are the key properties of 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid?
1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 1495.44 g/mol, XLogP of 15.27, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 158555091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).