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

C30H38N4O13 — CID 163828787

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

2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 163828787) has the molecular formula C30H38N4O13 and a molecular weight of 662.65 g/mol. Its IUPAC name is 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 163828787
• Molecular Formula: C30H38N4O13
• Molecular Weight: 662.65 g/mol
• Exact Mass: 662.24
• IUPAC Name: 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)C[C@@H](Cc1ccc(CC(=O)CCCN2C(=O)C=CC2=O)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C30H38N4O13/c35-23(2-1-9-34-24(36)7-8-25(34)37)13-21-5-3-20(4-6-21)12-22(33(18-29(44)45)19-30(46)47)14-31(15-26(38)39)10-11-32(16-27(40)41)17-28(42)43/h3-8,22H,1-2,9-19H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t22-/m1/s1
• InChIKey: AERNFOXCKKQEDS-JOCHJYFZSA-N
• XLogP: -1.26
• TPSA: 250.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	5
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-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 163828787) is 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)C[C@@H](Cc1ccc(CC(=O)CCCN2C(=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-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is AERNFOXCKKQEDS-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38N4O13/c35-23(2-1-9-34-24(36)7-8-25(34)37)13-21-5-3-20(4-6-21)12-22(33(18-29(44)45)19-30(46)47)14-31(15-26(38)39)10-11-32(16-27(40)41)17-28(42)43/h3-8,22H,1-2,9-19H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t22-/m1/s1.

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

2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 662.65 g/mol, XLogP of -1.26, 24 rotatable bonds, 5 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-[5-(2,5-dioxopyrrol-1-yl)-2-oxopentyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 163828787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).