2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C32H41N7O11 — CID 58794939

IUPAC2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESNC1(C(=O)NNC(=O)c2ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc2)Cc2ccccc2C1
InChIInChI=1S/C32H41N7O11/c33-32(13-23-3-1-2-4-24(23)14-32)31(50)36-35-30(49)22-7-5-21(6-8-22)15-34-25(40)16-37(9-11-38(17-26(41)42)18-27(43)44)10-12-39(19-28(45)46)20-29(47)48/h1-8H,9-20,33H2,(H,34,40)(H,35,49)(H,36,50)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyYZSWIXWPFOOKJC-UHFFFAOYSA-N
MW699.72 g/mol
LogP-2.20
Rot. Bonds20

About 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 58794939) has the molecular formula C32H41N7O11 and a molecular weight of 699.72 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID58794939
Molecular FormulaC32H41N7O11
Molecular Weight699.72 g/mol
Exact Mass699.29
IUPAC Name2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESNC1(C(=O)NNC(=O)c2ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc2)Cc2ccccc2C1
InChIInChI=1S/C32H41N7O11/c33-32(13-23-3-1-2-4-24(23)14-32)31(50)36-35-30(49)22-7-5-21(6-8-22)15-34-25(40)16-37(9-11-38(17-26(41)42)18-27(43)44)10-12-39(19-28(45)46)20-29(47)48/h1-8H,9-20,33H2,(H,34,40)(H,35,49)(H,36,50)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyYZSWIXWPFOOKJC-UHFFFAOYSA-N
XLogP-2.20
TPSA272.24 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 5-2.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794959
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
N-benzyl-4-[2-[4-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-4-oxobutanamide
CID 3359263
2-[bis[2-[carboxymethyl-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 67910481
2-[[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275689
2-[2-[[2-[[4-[3-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-3-oxopropyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794979
3-[[2-(benzylamino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326878
N-benzyl-2-(diethylamino)acetamide
CID 969777
1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc
CID 56669476
N-benzyl-4-[[2-(dipropylamino)acetyl]amino]benzamide
CID 54818841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 58794939) is 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is NC1(C(=O)NNC(=O)c2ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc2)Cc2ccccc2C1.
What is the InChIKey of 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is YZSWIXWPFOOKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O11/c33-32(13-23-3-1-2-4-24(23)14-32)31(50)36-35-30(49)22-7-5-21(6-8-22)15-34-25(40)16-37(9-11-38(17-26(41)42)18-27(43)44)10-12-39(19-28(45)46)20-29(47)48/h1-8H,9-20,33H2,(H,34,40)(H,35,49)(H,36,50)(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 699.72 g/mol, XLogP of -2.20, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 58794939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).