2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C28H35N5O13 — CID 146322794

About 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 146322794) has the molecular formula C28H35N5O13 and a molecular weight of 649.61 g/mol. Its IUPAC name is 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 146322794
• Molecular Formula: C28H35N5O13
• Molecular Weight: 649.61 g/mol
• Exact Mass: 649.22
• IUPAC Name: 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)C[C@@H](Cc1ccc(NC(=O)CCN2C(=O)C=CC2=O)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C28H35N5O13/c34-21(7-8-33-22(35)5-6-23(33)36)29-19-3-1-18(2-4-19)11-20(32(16-27(43)44)17-28(45)46)12-30(13-24(37)38)9-10-31(14-25(39)40)15-26(41)42/h1-6,20H,7-17H2,(H,29,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t20-/m1/s1
• InChIKey: HQEZOLRMSOFURZ-HXUWFJFHSA-N
• XLogP: -1.82
• TPSA: 262.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.61
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 146322794) is 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)C[C@@H](Cc1ccc(NC(=O)CCN2C(=O)C=CC2=O)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is HQEZOLRMSOFURZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35N5O13/c34-21(7-8-33-22(35)5-6-23(33)36)29-19-3-1-18(2-4-19)11-20(32(16-27(43)44)17-28(45)46)12-30(13-24(37)38)9-10-31(14-25(39)40)15-26(41)42/h1-6,20H,7-17H2,(H,29,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t20-/m1/s1.

What are the key properties of 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 649.61 g/mol, XLogP of -1.82, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 146322794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).