2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid

C67H68ClN15O14S2 — CID 158250409

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid (PubChem CID 158250409) has the molecular formula C67H68ClN15O14S2 and a molecular weight of 1406.96 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid
• PubChem CID: 158250409
• Molecular Formula: C67H68ClN15O14S2
• Molecular Weight: 1406.96 g/mol
• Exact Mass: 1405.42
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid
• SMILES: CCN(CC(=O)O)CC(=O)NCC(CC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NC(CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(C)c5ccccc65)cc4c3)cc2c1)C(=O)O
• InChI: InChI=1S/C67H68ClN15O14S2/c1-3-82(32-56(87)88)31-55(86)71-27-38(23-44(84)14-17-49(65(94)95)78-60(89)35-8-10-40(11-9-35)70-28-43-29-72-59-58(74-43)63(92)81-67(69)80-59)61(90)79-52(66(96)97)33-99-98-19-18-54(85)73-41-12-15-47-36(21-41)24-50(76-47)62(91)75-42-13-16-48-37(22-42)25-51(77-48)64(93)83-30-39(26-68)57-46-7-5-4-6-45(46)34(2)20-53(57)83/h4-13,15-16,20-22,24-25,29,38-39,49,52,70,76-77H,3,14,17-19,23,26-28,30-33H2,1-2H3,(H,71,86)(H,73,85)(H,75,91)(H,78,89)(H,79,90)(H,87,88)(H,94,95)(H,96,97)(H3,69,72,80,81,92)
• InChIKey: GGQIPPBVQXHLDM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 439.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1406.96
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid (CID 158250409) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid is CCN(CC(=O)O)CC(=O)NCC(CC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NC(CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5CC(CCl)c6c5cc(C)c5ccccc65)cc4c3)cc2c1)C(=O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid?

The InChIKey is GGQIPPBVQXHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68ClN15O14S2/c1-3-82(32-56(87)88)31-55(86)71-27-38(23-44(84)14-17-49(65(94)95)78-60(89)35-8-10-40(11-9-35)70-28-43-29-72-59-58(74-43)63(92)81-67(69)80-59)61(90)79-52(66(96)97)33-99-98-19-18-54(85)73-41-12-15-47-36(21-41)24-50(76-47)62(91)75-42-13-16-48-37(22-42)25-51(77-48)64(93)83-30-39(26-68)57-46-7-5-4-6-45(46)34(2)20-53(57)83/h4-13,15-16,20-22,24-25,29,38-39,49,52,70,76-77H,3,14,17-19,23,26-28,30-33H2,1-2H3,(H,71,86)(H,73,85)(H,75,91)(H,78,89)(H,79,90)(H,87,88)(H,94,95)(H,96,97)(H3,69,72,80,81,92).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid has a molecular weight of 1406.96 g/mol, XLogP of 6.61, 32 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[1-carboxy-2-[[3-[[2-[[2-[1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]amino]-3-oxopropyl]disulfanyl]ethyl]amino]-7-[[[2-[carboxymethyl(ethyl)amino]acetyl]amino]methyl]-5,8-dioxooctanoic acid is sourced from PubChem (CID 158250409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).