2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H52N4O8 — CID 118372049

About 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 118372049) has the molecular formula C28H52N4O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 118372049
• Molecular Formula: C28H52N4O8
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.38
• IUPAC Name: 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CCC(C)(C)OC=O)CCN(CCC(C)(C)OC=O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C28H52N4O8/c1-26(2,3)40-25(37)21-32-17-15-30(11-9-28(6,7)39-23-34)13-12-29(10-8-27(4,5)38-22-33)14-16-31(18-19-32)20-24(35)36/h22-23H,8-21H2,1-7H3,(H,35,36)
• InChIKey: XISCWAFGFXPTPD-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 129.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 118372049) is 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)OC(=O)CN1CCN(CCC(C)(C)OC=O)CCN(CCC(C)(C)OC=O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is XISCWAFGFXPTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N4O8/c1-26(2,3)40-25(37)21-32-17-15-30(11-9-28(6,7)39-23-34)13-12-29(10-8-27(4,5)38-22-33)14-16-31(18-19-32)20-24(35)36/h22-23H,8-21H2,1-7H3,(H,35,36).

What are the key properties of 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 572.74 g/mol, XLogP of 1.32, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(3-formyloxy-3-methylbutyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 118372049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).