1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid

C124H188BrClN12O33S3 — CID 157097099

About 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid

1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 157097099) has the molecular formula C124H188BrClN12O33S3 and a molecular weight of 2586.48 g/mol. Its IUPAC name is 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 157097099
• Molecular Formula: C124H188BrClN12O33S3
• Molecular Weight: 2586.48 g/mol
• Exact Mass: 2583.14
• IUPAC Name: 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: BrCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](CO)CCN.CC(C)(C)OC(=O)N[C@H](CO)CCNC(=O)OCc1ccccc1.CC(C)C=O.CC(C)CN(CC[C@@H](CO)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occc2c1.CC(C)CNCC[C@@H](CO)NC(=O)OC(C)(C)C.O=S(=O)(Cl)c1ccc2occc2c1
• InChI: InChI=1S/C28H38N2O6S.C21H32N2O6S.C17H24N2O6.C17H26N2O5.C13H28N2O3.C9H20N2O3.C8H5ClO3S.C7H7Br.C4H8O/c1-21(2)18-30(37(32,33)25-11-12-26-23(17-25)14-16-35-26)15-13-24(29-27(31)36-28(3,4)5)20-34-19-22-9-7-6-8-10-22;1-15(2)13-23(10-8-17(14-24)22-20(25)29-21(3,4)5)30(26,27)18-6-7-19-16(12-18)9-11-28-19;1-17(2,3)25-16(23)19-13(14(20)21)9-10-18-15(22)24-11-12-7-5-4-6-8-12;1-17(2,3)24-16(22)19-14(11-20)9-10-18-15(21)23-12-13-7-5-4-6-8-13;1-10(2)8-14-7-6-11(9-16)15-12(17)18-13(3,4)5;1-9(2,3)14-8(13)11-7(6-12)4-5-10;9-13(10,11)7-1-2-8-6(5-7)3-4-12-8;8-6-7-4-2-1-3-5-7;1-4(2)3-5/h6-12,14,16-17,21,24H,13,15,18-20H2,1-5H3,(H,29,31);6-7,9,11-12,15,17,24H,8,10,13-14H2,1-5H3,(H,22,25);4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21);4-8,14,20H,9-12H2,1-3H3,(H,18,21)(H,19,22);10-11,14,16H,6-9H2,1-5H3,(H,15,17);7,12H,4-6,10H2,1-3H3,(H,11,13);1-5H;1-5H,6H2;3-4H,1-2H3/t24-;17-;13-;14-;11-;7-;;;/m000000.../s1
• InChIKey: AFILFEHKPFMHHQ-GWGNDOIBSA-N
• XLogP: 20.92
• TPSA: 637.53 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 49
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2586.48
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid (CID 157097099) is 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid is BrCc1ccccc1.CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)OC(=O)N[C@H](CO)CCN.CC(C)(C)OC(=O)N[C@H](CO)CCNC(=O)OCc1ccccc1.CC(C)C=O.CC(C)CN(CC[C@@H](CO)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CC[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2occc2c1.CC(C)CNCC[C@@H](CO)NC(=O)OC(C)(C)C.O=S(=O)(Cl)c1ccc2occc2c1.

What is the InChIKey of 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid?

The InChIKey is AFILFEHKPFMHHQ-GWGNDOIBSA-N. The full InChI is InChI=1S/C28H38N2O6S.C21H32N2O6S.C17H24N2O6.C17H26N2O5.C13H28N2O3.C9H20N2O3.C8H5ClO3S.C7H7Br.C4H8O/c1-21(2)18-30(37(32,33)25-11-12-26-23(17-25)14-16-35-26)15-13-24(29-27(31)36-28(3,4)5)20-34-19-22-9-7-6-8-10-22;1-15(2)13-23(10-8-17(14-24)22-20(25)29-21(3,4)5)30(26,27)18-6-7-19-16(12-18)9-11-28-19;1-17(2,3)25-16(23)19-13(14(20)21)9-10-18-15(22)24-11-12-7-5-4-6-8-12;1-17(2,3)24-16(22)19-14(11-20)9-10-18-15(21)23-12-13-7-5-4-6-8-13;1-10(2)8-14-7-6-11(9-16)15-12(17)18-13(3,4)5;1-9(2,3)14-8(13)11-7(6-12)4-5-10;9-13(10,11)7-1-2-8-6(5-7)3-4-12-8;8-6-7-4-2-1-3-5-7;1-4(2)3-5/h6-12,14,16-17,21,24H,13,15,18-20H2,1-5H3,(H,29,31);6-7,9,11-12,15,17,24H,8,10,13-14H2,1-5H3,(H,22,25);4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21);4-8,14,20H,9-12H2,1-3H3,(H,18,21)(H,19,22);10-11,14,16H,6-9H2,1-5H3,(H,15,17);7,12H,4-6,10H2,1-3H3,(H,11,13);1-5H;1-5H,6H2;3-4H,1-2H3/t24-;17-;13-;14-;11-;7-;;;/m000000.../s1.

What are the key properties of 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid?

1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 2586.48 g/mol, XLogP of 20.92, 49 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-5-sulfonyl chloride;benzyl N-[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate;bromomethylbenzene;tert-butyl N-[(2S)-4-amino-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-hydroxybutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-1-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-4-(2-methylpropylamino)butan-2-yl]carbamate;2-methylpropanal;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 157097099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).