5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C80H104N10O28S — CID 154025891

About 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 154025891) has the molecular formula C80H104N10O28S and a molecular weight of 1685.82 g/mol. Its IUPAC name is 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 154025891
• Molecular Formula: C80H104N10O28S
• Molecular Weight: 1685.82 g/mol
• Exact Mass: 1684.67
• IUPAC Name: 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)Nc2ccc(OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)CC(SCCC(=O)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3=O)cc2)c1
• InChI: InChI=1S/C80H104N10O28S/c81-80(82)88-56-4-1-3-54(47-56)76(100)85-53-72(96)89-65(51-74(98)99)77(101)87-55-5-10-60(11-6-55)117-21-2-18-83-70(94)16-22-105-24-26-107-28-30-109-32-34-111-36-38-113-40-42-115-44-45-116-43-41-114-39-37-112-35-33-110-31-29-108-27-25-106-23-19-84-69(93)15-20-90-73(97)52-68(78(90)102)119-46-17-71(95)86-57-7-12-61(64(48-57)79(103)104)75-62-13-8-58(91)49-66(62)118-67-50-59(92)9-14-63(67)75/h1,3-14,47-50,65,68,91H,2,15-46,51-53H2,(H,83,94)(H,84,93)(H,85,100)(H,86,95)(H,87,101)(H,89,96)(H,98,99)(H,103,104)(H4,81,82,88)
• InChIKey: VWZXXJXOCPHYRF-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 521.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 63
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.82
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 154025891) is 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)C(=O)Nc2ccc(OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)CC(SCCC(=O)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3=O)cc2)c1.

What is the InChIKey of 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is VWZXXJXOCPHYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H104N10O28S/c81-80(82)88-56-4-1-3-54(47-56)76(100)85-53-72(96)89-65(51-74(98)99)77(101)87-55-5-10-60(11-6-55)117-21-2-18-83-70(94)16-22-105-24-26-107-28-30-109-32-34-111-36-38-113-40-42-115-44-45-116-43-41-114-39-37-112-35-33-110-31-29-108-27-25-106-23-19-84-69(93)15-20-90-73(97)52-68(78(90)102)119-46-17-71(95)86-57-7-12-61(64(48-57)79(103)104)75-62-13-8-58(91)49-66(62)118-67-50-59(92)9-14-63(67)75/h1,3-14,47-50,65,68,91H,2,15-46,51-53H2,(H,83,94)(H,84,93)(H,85,100)(H,86,95)(H,87,101)(H,89,96)(H,98,99)(H,103,104)(H4,81,82,88).

What are the key properties of 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1685.82 g/mol, XLogP of 3.07, 63 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[4-[[3-carboxy-2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoyl]amino]phenoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 154025891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).