4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate

C97H110I2N14O22 — CID 159767696

About 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate

4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate (PubChem CID 159767696) has the molecular formula C97H110I2N14O22 and a molecular weight of 2077.83 g/mol. Its IUPAC name is 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate
• PubChem CID: 159767696
• Molecular Formula: C97H110I2N14O22
• Molecular Weight: 2077.83 g/mol
• Exact Mass: 2076.60
• IUPAC Name: 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate
• SMILES: C#Cc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)OC)cc1.C#Cc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)NCC(=O)Nc1ccc(I)cc1.COC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)cc1.NCC(=O)Nc1ccc(C#Cc2ccc(C(=O)NC(CN)C(=O)NO)cc2)cc1.Nc1ccc(I)cc1
• InChI: InChI=1S/C31H38N4O8.C20H21N5O4.C18H22N2O5.C13H17IN2O3.C9H6O2.C6H6IN/c1-30(2,3)42-28(39)32-18-24(27(38)41-7)35-26(37)22-14-10-20(11-15-22)8-9-21-12-16-23(17-13-21)34-25(36)19-33-29(40)43-31(4,5)6;21-11-17(20(28)25-29)24-19(27)15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)23-18(26)12-22;1-6-12-7-9-13(10-8-12)15(21)20-14(16(22)24-5)11-19-17(23)25-18(2,3)4;1-13(2,3)19-12(18)15-8-11(17)16-10-6-4-9(14)5-7-10;1-2-7-3-5-8(6-4-7)9(10)11;7-5-1-3-6(8)4-2-5/h10-17,24H,18-19H2,1-7H3,(H,32,39)(H,33,40)(H,34,36)(H,35,37);3-10,17,29H,11-12,21-22H2,(H,23,26)(H,24,27)(H,25,28);1,7-10,14H,11H2,2-5H3,(H,19,23)(H,20,21);4-7H,8H2,1-3H3,(H,15,18)(H,16,17);1,3-6H,(H,10,11);1-4H,8H2
• InChIKey: NFSDFVZXYLLICD-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 545.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.83
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate?

The IUPAC name of 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate (CID 159767696) is 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate.

What is the SMILES notation for 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate?

The canonical SMILES for 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate is C#Cc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)OC)cc1.C#Cc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)NCC(=O)Nc1ccc(I)cc1.COC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNC(=O)OC(C)(C)C)cc2)cc1.NCC(=O)Nc1ccc(C#Cc2ccc(C(=O)NC(CN)C(=O)NO)cc2)cc1.Nc1ccc(I)cc1.

What is the InChIKey of 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate?

The InChIKey is NFSDFVZXYLLICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O8.C20H21N5O4.C18H22N2O5.C13H17IN2O3.C9H6O2.C6H6IN/c1-30(2,3)42-28(39)32-18-24(27(38)41-7)35-26(37)22-14-10-20(11-15-22)8-9-21-12-16-23(17-13-21)34-25(36)19-33-29(40)43-31(4,5)6;21-11-17(20(28)25-29)24-19(27)15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)23-18(26)12-22;1-6-12-7-9-13(10-8-12)15(21)20-14(16(22)24-5)11-19-17(23)25-18(2,3)4;1-13(2,3)19-12(18)15-8-11(17)16-10-6-4-9(14)5-7-10;1-2-7-3-5-8(6-4-7)9(10)11;7-5-1-3-6(8)4-2-5/h10-17,24H,18-19H2,1-7H3,(H,32,39)(H,33,40)(H,34,36)(H,35,37);3-10,17,29H,11-12,21-22H2,(H,23,26)(H,24,27)(H,25,28);1,7-10,14H,11H2,2-5H3,(H,19,23)(H,20,21);4-7H,8H2,1-3H3,(H,15,18)(H,16,17);1,3-6H,(H,10,11);1-4H,8H2.

What are the key properties of 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate?

4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate has a molecular weight of 2077.83 g/mol, XLogP of 10.35, 23 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2-aminoacetyl)amino]phenyl]ethynyl]-N-[3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide;tert-butyl N-[2-(4-iodoanilino)-2-oxoethyl]carbamate;4-ethynylbenzoic acid;4-iodoaniline;methyl 2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]propanoate is sourced from PubChem (CID 159767696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).