5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C82H110BrN15O22S — CID 53470492

About 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 53470492) has the molecular formula C82H110BrN15O22S and a molecular weight of 1769.84 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 53470492
• Molecular Formula: C82H110BrN15O22S
• Molecular Weight: 1769.84 g/mol
• Exact Mass: 1767.69
• IUPAC Name: 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: COCCCN(CC(=O)N(CCc1ccc(Br)cc1)CC(=O)N(CCCCN)CC(=O)N[C@@H](CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O)C(N)=O)C(=O)CN(CCCOC(C)C)C(=O)CN(CCC(=O)O)C(=O)CN(CCCN1CCCC1=O)C(=O)CN(CCNC(C)=O)C(=O)CNCCCN
• InChI: InChI=1S/C82H110BrN15O22S/c1-53(2)119-39-11-34-94(74(108)50-96(36-24-78(112)113)77(111)47-92(32-9-31-90-30-7-12-69(90)103)75(109)51-97(37-28-88-54(3)99)71(105)44-87-27-8-26-85)46-73(107)93(33-10-38-118-4)48-76(110)95(35-23-55-13-15-56(83)16-14-55)49-72(106)91(29-6-5-25-84)45-68(102)89-64(80(86)114)52-121-67-43-70(104)98(81(67)115)57-17-20-60(63(40-57)82(116)117)79-61-21-18-58(100)41-65(61)120-66-42-59(101)19-22-62(66)79/h13-22,40-42,53,64,67,87,100H,5-12,23-39,43-52,84-85H2,1-4H3,(H2,86,114)(H,88,99)(H,89,102)(H,112,113)(H,116,117)/t64-,67?/m0/s1
• InChIKey: WZNOMRBTIDQLMZ-ZVAMPGGDSA-N
• XLogP: 1.26
• TPSA: 508.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 53
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.84
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 53470492) is 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COCCCN(CC(=O)N(CCc1ccc(Br)cc1)CC(=O)N(CCCCN)CC(=O)N[C@@H](CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O)C(N)=O)C(=O)CN(CCCOC(C)C)C(=O)CN(CCC(=O)O)C(=O)CN(CCCN1CCCC1=O)C(=O)CN(CCNC(C)=O)C(=O)CNCCCN.

What is the InChIKey of 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is WZNOMRBTIDQLMZ-ZVAMPGGDSA-N. The full InChI is InChI=1S/C82H110BrN15O22S/c1-53(2)119-39-11-34-94(74(108)50-96(36-24-78(112)113)77(111)47-92(32-9-31-90-30-7-12-69(90)103)75(109)51-97(37-28-88-54(3)99)71(105)44-87-27-8-26-85)46-73(107)93(33-10-38-118-4)48-76(110)95(35-23-55-13-15-56(83)16-14-55)49-72(106)91(29-6-5-25-84)45-68(102)89-64(80(86)114)52-121-67-43-70(104)98(81(67)115)57-17-20-60(63(40-57)82(116)117)79-61-21-18-58(100)41-65(61)120-66-42-59(101)19-22-62(66)79/h13-22,40-42,53,64,67,87,100H,5-12,23-39,43-52,84-85H2,1-4H3,(H2,86,114)(H,88,99)(H,89,102)(H,112,113)(H,116,117)/t64-,67?/m0/s1.

What are the key properties of 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1769.84 g/mol, XLogP of 1.26, 53 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2R)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-acetamidoethyl-[2-(3-aminopropylamino)acetyl]amino]acetyl]-[3-(2-oxopyrrolidin-1-yl)propyl]amino]acetyl]-(2-carboxyethyl)amino]acetyl]-(3-propan-2-yloxypropyl)amino]acetyl]-(3-methoxypropyl)amino]acetyl]-[2-(4-bromophenyl)ethyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-amino-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 53470492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).