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

C74H107N5O38 — CID 59987248

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

3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 59987248) has the molecular formula C74H107N5O38 and a molecular weight of 1674.67 g/mol. Its IUPAC name is 3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• PubChem CID: 59987248
• Molecular Formula: C74H107N5O38
• Molecular Weight: 1674.67 g/mol
• Exact Mass: 1673.66
• IUPAC Name: 3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]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)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)NC(=O)COCCOCCNC(=O)OCc1c2ccccc2cc2ccccc12
• InChI: InChI=1S/C74H107N5O38/c80-57(76-71(40-108-25-12-61(84)85,41-109-26-13-62(86)87)42-110-27-14-63(88)89)9-22-105-49-74(50-106-23-10-58(81)77-72(43-111-28-15-64(90)91,44-112-29-16-65(92)93)45-113-30-17-66(94)95,51-107-24-11-59(82)78-73(46-114-31-18-67(96)97,47-115-32-19-68(98)99)48-116-33-20-69(100)101)79-60(83)39-104-36-35-103-34-21-75-70(102)117-38-56-54-7-3-1-5-52(54)37-53-6-2-4-8-55(53)56/h1-8,37H,9-36,38-51H2,(H,75,102)(H,76,80)(H,77,81)(H,78,82)(H,79,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)
• InChIKey: QLSIWHIXBOZKOD-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 619.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 74
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.67
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

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-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 59987248) is 3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

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

The canonical SMILES for 3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]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)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)NC(=O)COCCOCCNC(=O)OCc1c2ccccc2cc2ccccc12.

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

The InChIKey is QLSIWHIXBOZKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H107N5O38/c80-57(76-71(40-108-25-12-61(84)85,41-109-26-13-62(86)87)42-110-27-14-63(88)89)9-22-105-49-74(50-106-23-10-58(81)77-72(43-111-28-15-64(90)91,44-112-29-16-65(92)93)45-113-30-17-66(94)95,51-107-24-11-59(82)78-73(46-114-31-18-67(96)97,47-115-32-19-68(98)99)48-116-33-20-69(100)101)79-60(83)39-104-36-35-103-34-21-75-70(102)117-38-56-54-7-3-1-5-52(54)37-53-6-2-4-8-55(53)56/h1-8,37H,9-36,38-51H2,(H,75,102)(H,76,80)(H,77,81)(H,78,82)(H,79,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101).

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

3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 1674.67 g/mol, XLogP of 0.31, 74 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[[2-[2-[2-(anthracen-9-ylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]amino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 59987248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).