2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid

C32H41N5O8 — CID 67910481

IUPAC2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NC1Cc2ccccc2C1)CCN(CC(=O)O)CC(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C32H41N5O8/c38-28(33-26-13-22-5-1-2-6-23(22)14-26)17-36(20-31(42)43)11-9-35(19-30(40)41)10-12-37(21-32(44)45)18-29(39)34-27-15-24-7-3-4-8-25(24)16-27/h1-8,26-27H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyHNQCXSVJKKFTAI-UHFFFAOYSA-N
MW623.71 g/mol
LogP-0.29
Rot. Bonds18

About 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 67910481) has the molecular formula C32H41N5O8 and a molecular weight of 623.71 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID67910481
Molecular FormulaC32H41N5O8
Molecular Weight623.71 g/mol
Exact Mass623.30
IUPAC Name2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NC1Cc2ccccc2C1)CCN(CC(=O)O)CC(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C32H41N5O8/c38-28(33-26-13-22-5-1-2-6-23(22)14-26)17-36(20-31(42)43)11-9-35(19-30(40)41)10-12-37(21-32(44)45)18-29(39)34-27-15-24-7-3-4-8-25(24)16-27/h1-8,26-27H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyHNQCXSVJKKFTAI-UHFFFAOYSA-N
XLogP-0.29
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 67910481) is 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NC1Cc2ccccc2C1)CCN(CC(=O)O)CC(=O)NC1Cc2ccccc2C1.
What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is HNQCXSVJKKFTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O8/c38-28(33-26-13-22-5-1-2-6-23(22)14-26)17-36(20-31(42)43)11-9-35(19-30(40)41)10-12-37(21-32(44)45)18-29(39)34-27-15-24-7-3-4-8-25(24)16-27/h1-8,26-27H,9-21H2,(H,33,38)(H,34,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 623.71 g/mol, XLogP of -0.29, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 67910481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).