1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid

C38H58N8O16 — CID 170540072

IUPAC1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid
SMILESCC(C)CC(CC(=O)N1CC(C(=O)O)(C(=O)O)C1)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C38H58N8O16/c1-22(2)17-25(18-32(52)45-20-38(21-45,36(56)57)37(58)59)43-35(55)26(19-27(39)47)44-34(54)24(4)42-33(53)23(3)41-29(49)8-11-60-13-15-62-16-14-61-12-9-40-28(48)7-10-46-30(50)5-6-31(46)51/h5-6,22-26H,7-21H2,1-4H3,(H2,39,47)(H,40,48)(H,41,49)(H,42,53)(H,43,55)(H,44,54)(H,56,57)(H,58,59)
InChIKeyJWCCXTDFHKODIO-UHFFFAOYSA-N
MW882.92 g/mol
LogP-3.85
Rot. Bonds30

About 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid

1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid (PubChem CID 170540072) has the molecular formula C38H58N8O16 and a molecular weight of 882.92 g/mol. Its IUPAC name is 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid
PubChem CID170540072
Molecular FormulaC38H58N8O16
Molecular Weight882.92 g/mol
Exact Mass882.40
IUPAC Name1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid
SMILESCC(C)CC(CC(=O)N1CC(C(=O)O)(C(=O)O)C1)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C38H58N8O16/c1-22(2)17-25(18-32(52)45-20-38(21-45,36(56)57)37(58)59)43-35(55)26(19-27(39)47)44-34(54)24(4)42-33(53)23(3)41-29(49)8-11-60-13-15-62-16-14-61-12-9-40-28(48)7-10-46-30(50)5-6-31(46)51/h5-6,22-26H,7-21H2,1-4H3,(H2,39,47)(H,40,48)(H,41,49)(H,42,53)(H,43,55)(H,44,54)(H,56,57)(H,58,59)
InChIKeyJWCCXTDFHKODIO-UHFFFAOYSA-N
XLogP-3.85
TPSA348.57 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.92
LogP ≤ 5-3.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid?
The IUPAC name of 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid (CID 170540072) is 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid.
What is the SMILES notation for 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid?
The canonical SMILES for 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid is CC(C)CC(CC(=O)N1CC(C(=O)O)(C(=O)O)C1)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)CCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid?
The InChIKey is JWCCXTDFHKODIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N8O16/c1-22(2)17-25(18-32(52)45-20-38(21-45,36(56)57)37(58)59)43-35(55)26(19-27(39)47)44-34(54)24(4)42-33(53)23(3)41-29(49)8-11-60-13-15-62-16-14-61-12-9-40-28(48)7-10-46-30(50)5-6-31(46)51/h5-6,22-26H,7-21H2,1-4H3,(H2,39,47)(H,40,48)(H,41,49)(H,42,53)(H,43,55)(H,44,54)(H,56,57)(H,58,59).
What are the key properties of 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid?
1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid has a molecular weight of 882.92 g/mol, XLogP of -3.85, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-amino-2-[2-[2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]-5-methylhexanoyl]azetidine-3,3-dicarboxylic acid is sourced from PubChem (CID 170540072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).