2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H45N5O10 — CID 19710509

About 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 19710509) has the molecular formula C28H45N5O10 and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 19710509
• Molecular Formula: C28H45N5O10
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.32
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(C(COCc2ccccc2)C(=O)NCCOCCO)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C28H45N5O10/c34-15-17-42-16-6-29-28(41)24(22-43-21-23-4-2-1-3-5-23)33-13-11-31(19-26(37)38)9-7-30(18-25(35)36)8-10-32(12-14-33)20-27(39)40/h1-5,24,34H,6-22H2,(H,29,41)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: RNYMQSZEWCZJRP-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 192.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 19710509) is 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(C(COCc2ccccc2)C(=O)NCCOCCO)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is RNYMQSZEWCZJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O10/c34-15-17-42-16-6-29-28(41)24(22-43-21-23-4-2-1-3-5-23)33-13-11-31(19-26(37)38)9-7-30(18-25(35)36)8-10-32(12-14-33)20-27(39)40/h1-5,24,34H,6-22H2,(H,29,41)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 611.69 g/mol, XLogP of -1.83, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 19710509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).