1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid

C112H142N38O26 — CID 157409829

About 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid

1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid (PubChem CID 157409829) has the molecular formula C112H142N38O26 and a molecular weight of 2436.61 g/mol. Its IUPAC name is 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid
• PubChem CID: 157409829
• Molecular Formula: C112H142N38O26
• Molecular Weight: 2436.61 g/mol
• Exact Mass: 2435.10
• IUPAC Name: 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid
• SMILES: C#CCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)CN=[N+]=[N-])C(=O)NCC(=O)NC.C#CCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)CN=[N+]=[N-])C(=O)NCC(=O)O.CNC(=O)CNC(=O)C1Cc2cn(nn2)CC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)N1.NC/C(=C/NCc1ccccc1)NN.O=C(O)CNC(=O)C1Cc2cn(nn2)CC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/2C26H33N9O6.2C25H30N8O7.C10H16N4/c1-27-21(36)12-29-24(39)19-11-17-14-34(33-32-17)15-22(37)28-13-23(38)35-9-5-8-20(35)26(41)31-18(25(40)30-19)10-16-6-3-2-4-7-16;1-3-8-18(24(39)30-14-21(36)28-2)32-25(40)19(13-17-9-5-4-6-10-17)33-26(41)20-11-7-12-35(20)23(38)16-29-22(37)15-31-34-27;34-20-14-32-13-16(30-31-32)10-18(23(38)27-12-22(36)37)28-24(39)17(9-15-5-2-1-3-6-15)29-25(40)19-7-4-8-33(19)21(35)11-26-20;1-2-7-17(23(38)28-15-22(36)37)30-24(39)18(12-16-8-4-3-5-9-16)31-25(40)19-10-6-11-33(19)21(35)14-27-20(34)13-29-32-26;11-6-10(14-12)8-13-7-9-4-2-1-3-5-9/h2-4,6-7,14,18-20H,5,8-13,15H2,1H3,(H,27,36)(H,28,37)(H,29,39)(H,30,40)(H,31,41);1,4-6,9-10,18-20H,7-8,11-16H2,2H3,(H,28,36)(H,29,37)(H,30,39)(H,32,40)(H,33,41);1-3,5-6,13,17-19H,4,7-12,14H2,(H,26,34)(H,27,38)(H,28,39)(H,29,40)(H,36,37);1,3-5,8-9,17-19H,6-7,10-15H2,(H,27,34)(H,28,38)(H,30,39)(H,31,40)(H,36,37);1-5,8,13-14H,6-7,11-12H2/b;;;;10-8-
• InChIKey: BODLELVTMHSKCH-BWKLJLTBSA-N
• XLogP: -8.25
• TPSA: 914.68 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2436.61
LogP ≤ 5	-8.25
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid?

The IUPAC name of 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid (CID 157409829) is 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid.

What is the SMILES notation for 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid?

The canonical SMILES for 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid is C#CCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)CN=[N+]=[N-])C(=O)NCC(=O)NC.C#CCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CNC(=O)CN=[N+]=[N-])C(=O)NCC(=O)O.CNC(=O)CNC(=O)C1Cc2cn(nn2)CC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)N1.NC/C(=C/NCc1ccccc1)NN.O=C(O)CNC(=O)C1Cc2cn(nn2)CC(=O)NCC(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)N1.

What is the InChIKey of 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid?

The InChIKey is BODLELVTMHSKCH-BWKLJLTBSA-N. The full InChI is InChI=1S/2C26H33N9O6.2C25H30N8O7.C10H16N4/c1-27-21(36)12-29-24(39)19-11-17-14-34(33-32-17)15-22(37)28-13-23(38)35-9-5-8-20(35)26(41)31-18(25(40)30-19)10-16-6-3-2-4-7-16;1-3-8-18(24(39)30-14-21(36)28-2)32-25(40)19(13-17-9-5-4-6-10-17)33-26(41)20-11-7-12-35(20)23(38)16-29-22(37)15-31-34-27;34-20-14-32-13-16(30-31-32)10-18(23(38)27-12-22(36)37)28-24(39)17(9-15-5-2-1-3-6-15)29-25(40)19-7-4-8-33(19)21(35)11-26-20;1-2-7-17(23(38)28-15-22(36)37)30-24(39)18(12-16-8-4-3-5-9-16)31-25(40)19-10-6-11-33(19)21(35)14-27-20(34)13-29-32-26;11-6-10(14-12)8-13-7-9-4-2-1-3-5-9/h2-4,6-7,14,18-20H,5,8-13,15H2,1H3,(H,27,36)(H,28,37)(H,29,39)(H,30,40)(H,31,41);1,4-6,9-10,18-20H,7-8,11-16H2,2H3,(H,28,36)(H,29,37)(H,30,39)(H,32,40)(H,33,41);1-3,5-6,13,17-19H,4,7-12,14H2,(H,26,34)(H,27,38)(H,28,39)(H,29,40)(H,36,37);1,3-5,8-9,17-19H,6-7,10-15H2,(H,27,34)(H,28,38)(H,30,39)(H,31,40)(H,36,37);1-5,8,13-14H,6-7,11-12H2/b;;;;10-8-.

What are the key properties of 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid?

1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid has a molecular weight of 2436.61 g/mol, XLogP of -8.25, 43 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-azidoacetyl)amino]acetyl]-N-[1-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopent-4-yn-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;2-[2-[[2-[[1-[2-[(2-azidoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pent-4-ynoylamino]acetic acid;(Z)-N-benzyl-2-hydrazinylprop-1-ene-1,3-diamine;14-benzyl-N-[2-(methylamino)-2-oxoethyl]-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carboxamide;2-[(14-benzyl-3,6,12,15-tetraoxo-1,4,7,13,16,20,21-heptazatricyclo[17.2.1.07,11]docosa-19(22),20-diene-17-carbonyl)amino]acetic acid is sourced from PubChem (CID 157409829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).