(2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

C72H120N8O28 — CID 175792986

About (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

(2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 175792986) has the molecular formula C72H120N8O28 and a molecular weight of 1545.78 g/mol. Its IUPAC name is (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

• Compound Name: (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• PubChem CID: 175792986
• Molecular Formula: C72H120N8O28
• Molecular Weight: 1545.78 g/mol
• Exact Mass: 1544.82
• IUPAC Name: (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• SMILES: CCOCCOCCOc1ccc(CCC[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.CCOCCOCCOc1ccc(CCC[C@@H](C(=O)OC)N2CCN([C@H](CO)C(=O)OC)CCN([C@@H](CO)C(=O)OC)CCN([C@@H](CO)C(=O)OC)CC2)cc1
• InChI: InChI=1S/C38H64N4O14.C34H56N4O14/c1-6-54-22-23-55-24-25-56-30-12-10-29(11-13-30)8-7-9-31(35(46)50-2)39-14-16-40(32(26-43)36(47)51-3)18-20-42(34(28-45)38(49)53-5)21-19-41(17-15-39)33(27-44)37(48)52-4;1-2-50-18-19-51-20-21-52-26-8-6-25(7-9-26)4-3-5-27(31(42)43)35-10-12-36(28(22-39)32(44)45)14-16-38(30(24-41)34(48)49)17-15-37(13-11-35)29(23-40)33(46)47/h10-13,31-34,43-45H,6-9,14-28H2,1-5H3;6-9,27-30,39-41H,2-5,10-24H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t31-,32-,33+,34-;27-,28-,29+,30-/m00/s1
• InChIKey: FMKCFQSDXPATPZ-OVYJNYRHSA-N
• XLogP: -2.74
• TPSA: 457.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 46
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.78
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The IUPAC name of (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 175792986) is (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

What is the SMILES notation for (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The canonical SMILES for (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is CCOCCOCCOc1ccc(CCC[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.CCOCCOCCOc1ccc(CCC[C@@H](C(=O)OC)N2CCN([C@H](CO)C(=O)OC)CCN([C@@H](CO)C(=O)OC)CCN([C@@H](CO)C(=O)OC)CC2)cc1.

What is the InChIKey of (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The InChIKey is FMKCFQSDXPATPZ-OVYJNYRHSA-N. The full InChI is InChI=1S/C38H64N4O14.C34H56N4O14/c1-6-54-22-23-55-24-25-56-30-12-10-29(11-13-30)8-7-9-31(35(46)50-2)39-14-16-40(32(26-43)36(47)51-3)18-20-42(34(28-45)38(49)53-5)21-19-41(17-15-39)33(27-44)37(48)52-4;1-2-50-18-19-51-20-21-52-26-8-6-25(7-9-26)4-3-5-27(31(42)43)35-10-12-36(28(22-39)32(44)45)14-16-38(30(24-41)34(48)49)17-15-37(13-11-35)29(23-40)33(46)47/h10-13,31-34,43-45H,6-9,14-28H2,1-5H3;6-9,27-30,39-41H,2-5,10-24H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t31-,32-,33+,34-;27-,28-,29+,30-/m00/s1.

What are the key properties of (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

(2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 1545.78 g/mol, XLogP of -2.74, 46 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7,10-bis[(1S)-1-carboxy-2-hydroxyethyl]-4-[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[10-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-4,7-bis[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 175792986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).