(4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid

C40H67N7O18 — CID 167213275

About (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid

(4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid (PubChem CID 167213275) has the molecular formula C40H67N7O18 and a molecular weight of 934.01 g/mol. Its IUPAC name is (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid.

Molecular Properties

• Compound Name: (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid
• PubChem CID: 167213275
• Molecular Formula: C40H67N7O18
• Molecular Weight: 934.01 g/mol
• Exact Mass: 933.45
• IUPAC Name: (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid
• SMILES: CC(=O)CCOCCOCCNC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)CCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C40H67N7O18/c1-29(48)6-18-64-22-23-65-21-9-42-40(62)30(2-4-35(52)53)24-32(49)31(3-5-36(54)55)43-33(50)7-19-63-20-8-41-34(51)25-44-10-12-45(26-37(56)57)14-16-47(28-39(60)61)17-15-46(13-11-44)27-38(58)59/h30-31H,2-28H2,1H3,(H,41,51)(H,42,62)(H,43,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t30?,31-/m1/s1
• InChIKey: OGOAYRYAQWXHIM-NLIBRCFJSA-N
• XLogP: -3.10
• TPSA: 348.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.01
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid?

The IUPAC name of (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid (CID 167213275) is (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid.

What is the SMILES notation for (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid?

The canonical SMILES for (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid is CC(=O)CCOCCOCCNC(=O)C(CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)CCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid?

The InChIKey is OGOAYRYAQWXHIM-NLIBRCFJSA-N. The full InChI is InChI=1S/C40H67N7O18/c1-29(48)6-18-64-22-23-65-21-9-42-40(62)30(2-4-35(52)53)24-32(49)31(3-5-36(54)55)43-33(50)7-19-63-20-8-41-34(51)25-44-10-12-45(26-37(56)57)14-16-47(28-39(60)61)17-15-46(13-11-44)27-38(58)59/h30-31H,2-28H2,1H3,(H,41,51)(H,42,62)(H,43,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t30?,31-/m1/s1.

What are the key properties of (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid?

(4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid has a molecular weight of 934.01 g/mol, XLogP of -3.10, 34 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid is sourced from PubChem (CID 167213275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).