(2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)

C33H51GdN4O12 — CID 175792896

About (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)

(2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) (PubChem CID 175792896) has the molecular formula C33H51GdN4O12 and a molecular weight of 853.04 g/mol. Its IUPAC name is (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+).

Molecular Properties

• Compound Name: (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)
• PubChem CID: 175792896
• Molecular Formula: C33H51GdN4O12
• Molecular Weight: 853.04 g/mol
• Exact Mass: 853.27
• IUPAC Name: (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)
• SMILES: CCCCOc1ccc(CCCC[C@@H](C(=O)O)N2CCN([C@@H](CO)C(=O)[O-])CCN([C@@H](CO)C(=O)[O-])CCN([C@@H](CO)C(=O)[O-])CC2)cc1.[Gd+3]
• InChI: InChI=1S/C33H54N4O12.Gd/c1-2-3-20-49-25-10-8-24(9-11-25)6-4-5-7-26(30(41)42)34-12-14-35(27(21-38)31(43)44)16-18-37(29(23-40)33(47)48)19-17-36(15-13-34)28(22-39)32(45)46;/h8-11,26-29,38-40H,2-7,12-23H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/p-3/t26-,27-,28-,29-;/m0./s1
• InChIKey: IFAYQIOZQYAGBL-MROKUPSKSA-K
• XLogP: -4.41
• TPSA: 240.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)?

The IUPAC name of (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) (CID 175792896) is (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+).

What is the SMILES notation for (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)?

The canonical SMILES for (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) is CCCCOc1ccc(CCCC[C@@H](C(=O)O)N2CCN([C@@H](CO)C(=O)[O-])CCN([C@@H](CO)C(=O)[O-])CCN([C@@H](CO)C(=O)[O-])CC2)cc1.[Gd+3].

What is the InChIKey of (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)?

The InChIKey is IFAYQIOZQYAGBL-MROKUPSKSA-K. The full InChI is InChI=1S/C33H54N4O12.Gd/c1-2-3-20-49-25-10-8-24(9-11-25)6-4-5-7-26(30(41)42)34-12-14-35(27(21-38)31(43)44)16-18-37(29(23-40)33(47)48)19-17-36(15-13-34)28(22-39)32(45)46;/h8-11,26-29,38-40H,2-7,12-23H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/p-3/t26-,27-,28-,29-;/m0./s1.

What are the key properties of (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)?

(2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) has a molecular weight of 853.04 g/mol, XLogP of -4.41, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(1S)-5-(4-butoxyphenyl)-1-carboxypentyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+) is sourced from PubChem (CID 175792896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).