3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

C55H76N4O25 — CID 58892771

About 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 58892771) has the molecular formula C55H76N4O25 and a molecular weight of 1193.22 g/mol. Its IUPAC name is 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• PubChem CID: 58892771
• Molecular Formula: C55H76N4O25
• Molecular Weight: 1193.22 g/mol
• Exact Mass: 1192.48
• IUPAC Name: 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• SMILES: O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)NC(=O)CCCNC(=O)OCc1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C55H76N4O25/c60-44(10-5-19-56-53(75)84-31-43-41-8-3-1-6-38(41)28-39-7-2-4-9-42(39)43)57-40(29-76-20-11-45(61)58-54(32-78-22-13-47(63)64,33-79-23-14-48(65)66)34-80-24-15-49(67)68)30-77-21-12-46(62)59-55(35-81-25-16-50(69)70,36-82-26-17-51(71)72)37-83-27-18-52(73)74/h1-4,6-9,28,40H,5,10-27,29-37H2,(H,56,75)(H,57,60)(H,58,61)(H,59,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)
• InChIKey: IPSNDSCUZONNLZ-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 423.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 49
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.22
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 58892771) is 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)NC(=O)CCCNC(=O)OCc1c2ccccc2cc2ccccc12.

What is the InChIKey of 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The InChIKey is IPSNDSCUZONNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76N4O25/c60-44(10-5-19-56-53(75)84-31-43-41-8-3-1-6-38(41)28-39-7-2-4-9-42(39)43)57-40(29-76-20-11-45(61)58-54(32-78-22-13-47(63)64,33-79-23-14-48(65)66)34-80-24-15-49(67)68)30-77-21-12-46(62)59-55(35-81-25-16-50(69)70,36-82-26-17-51(71)72)37-83-27-18-52(73)74/h1-4,6-9,28,40H,5,10-27,29-37H2,(H,56,75)(H,57,60)(H,58,61)(H,59,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74).

What are the key properties of 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 1193.22 g/mol, XLogP of 1.96, 49 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 58892771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).