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

C30H37N5O14 — CID 163926057

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

2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 163926057) has the molecular formula C30H37N5O14 and a molecular weight of 691.65 g/mol. Its IUPAC name is 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 163926057
• Molecular Formula: C30H37N5O14
• Molecular Weight: 691.65 g/mol
• Exact Mass: 691.23
• IUPAC Name: 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]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)CNC(=O)CN2C(=O)C=CC2=O)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C30H37N5O14/c36-22(11-31-23(37)13-35-24(38)5-6-25(35)39)10-20-3-1-19(2-4-20)9-21(34(17-29(46)47)18-30(48)49)12-32(14-26(40)41)7-8-33(15-27(42)43)16-28(44)45/h1-6,21H,7-18H2,(H,31,37)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t21-/m1/s1
• InChIKey: RZKHDHLXBJMYTG-OAQYLSRUSA-N
• XLogP: -2.92
• TPSA: 279.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 163926057) is 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]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-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]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)CNC(=O)CN2C(=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-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is RZKHDHLXBJMYTG-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H37N5O14/c36-22(11-31-23(37)13-35-24(38)5-6-25(35)39)10-20-3-1-19(2-4-20)9-21(34(17-29(46)47)18-30(48)49)12-32(14-26(40)41)7-8-33(15-27(42)43)16-28(44)45/h1-6,21H,7-18H2,(H,31,37)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t21-/m1/s1.

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

2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 691.65 g/mol, XLogP of -2.92, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[bis(carboxymethyl)amino]-3-[4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-oxopropyl]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 163926057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).