2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid

C32H42N8O11 — CID 155759731

IUPAC2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid
SMILESCc1cc(=O)[nH]c2cc(NCCN(CCN(CCN(COC=O)CC(=O)NCNC(=O)CCN3C(=O)C=CC3=O)CC(=O)O)CC(=O)O)ccc12
InChIInChI=1S/C32H42N8O11/c1-22-14-27(43)36-25-15-23(2-3-24(22)25)33-7-9-37(17-31(47)48)10-11-38(18-32(49)50)12-13-39(20-51-21-41)16-28(44)35-19-34-26(42)6-8-40-29(45)4-5-30(40)46/h2-5,14-15,21,33H,6-13,16-20H2,1H3,(H,34,42)(H,35,44)(H,36,43)(H,47,48)(H,49,50)
InChIKeyOESVHFBSBQUCOT-UHFFFAOYSA-N
MW714.73 g/mol
LogP-2.04
Rot. Bonds24

About 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid (PubChem CID 155759731) has the molecular formula C32H42N8O11 and a molecular weight of 714.73 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid
PubChem CID155759731
Molecular FormulaC32H42N8O11
Molecular Weight714.73 g/mol
Exact Mass714.30
IUPAC Name2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid
SMILESCc1cc(=O)[nH]c2cc(NCCN(CCN(CCN(COC=O)CC(=O)NCNC(=O)CCN3C(=O)C=CC3=O)CC(=O)O)CC(=O)O)ccc12
InChIInChI=1S/C32H42N8O11/c1-22-14-27(43)36-25-15-23(2-3-24(22)25)33-7-9-37(17-31(47)48)10-11-38(18-32(49)50)12-13-39(20-51-21-41)16-28(44)35-19-34-26(42)6-8-40-29(45)4-5-30(40)46/h2-5,14-15,21,33H,6-13,16-20H2,1H3,(H,34,42)(H,35,44)(H,36,43)(H,47,48)(H,49,50)
InChIKeyOESVHFBSBQUCOT-UHFFFAOYSA-N
XLogP-2.04
TPSA251.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.73
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid (CID 155759731) is 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid is Cc1cc(=O)[nH]c2cc(NCCN(CCN(CCN(COC=O)CC(=O)NCNC(=O)CCN3C(=O)C=CC3=O)CC(=O)O)CC(=O)O)ccc12.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid?
The InChIKey is OESVHFBSBQUCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O11/c1-22-14-27(43)36-25-15-23(2-3-24(22)25)33-7-9-37(17-31(47)48)10-11-38(18-32(49)50)12-13-39(20-51-21-41)16-28(44)35-19-34-26(42)6-8-40-29(45)4-5-30(40)46/h2-5,14-15,21,33H,6-13,16-20H2,1H3,(H,34,42)(H,35,44)(H,36,43)(H,47,48)(H,49,50).
What are the key properties of 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid has a molecular weight of 714.73 g/mol, XLogP of -2.04, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[[2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methylamino]-2-oxoethyl]-(formyloxymethyl)amino]ethyl]amino]ethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 155759731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).