2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid

C28H35N5O13 — CID 66686967

About 2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid

2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid (PubChem CID 66686967) has the molecular formula C28H35N5O13 and a molecular weight of 649.61 g/mol. Its IUPAC name is 2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid
• PubChem CID: 66686967
• Molecular Formula: C28H35N5O13
• Molecular Weight: 649.61 g/mol
• Exact Mass: 649.22
• IUPAC Name: 2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid
• SMILES: CC(CN(CC(=O)O)CC(Cc1ccc(NC(=O)CCN2C(=O)C=CC2=O)cc1)N(CC(=O)O)CC(=O)O)NC(C(=O)O)C(=O)O
• InChI: InChI=1S/C28H35N5O13/c1-16(29-26(27(43)44)28(45)46)11-31(13-23(37)38)12-19(32(14-24(39)40)15-25(41)42)10-17-2-4-18(5-3-17)30-20(34)8-9-33-21(35)6-7-22(33)36/h2-7,16,19,26,29H,8-15H2,1H3,(H,30,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
• InChIKey: ZSIBWAHUXDCWKE-UHFFFAOYSA-N
• XLogP: -1.77
• TPSA: 271.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.61
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid (CID 66686967) is 2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid.

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

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

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

The InChIKey is ZSIBWAHUXDCWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O13/c1-16(29-26(27(43)44)28(45)46)11-31(13-23(37)38)12-19(32(14-24(39)40)15-25(41)42)10-17-2-4-18(5-3-17)30-20(34)8-9-33-21(35)6-7-22(33)36/h2-7,16,19,26,29H,8-15H2,1H3,(H,30,34)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46).

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

2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid has a molecular weight of 649.61 g/mol, XLogP of -1.77, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]phenyl]propyl]-(carboxymethyl)amino]propan-2-ylamino]propanedioic acid is sourced from PubChem (CID 66686967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).