(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid

C34H56N4O14 — CID 174172187

IUPAC(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
SMILESCCOCCOCCOc1ccc(CCC[C@@H](C(=O)O)N2CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CCN([C@H](CO)C(=O)O)CC2)cc1
InChIInChI=1S/C34H56N4O14/c1-2-50-18-19-51-20-21-52-26-8-6-25(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/h6-9,27-30,39-41H,2-5,10-24H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t27-,28+,29?,30?/m0/s1
InChIKeyPVFBPRBCBPYFQE-HHIISAQVSA-N
MW744.84 g/mol
LogP-1.55
Rot. Bonds23

About (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid

(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid (PubChem CID 174172187) has the molecular formula C34H56N4O14 and a molecular weight of 744.84 g/mol. Its IUPAC name is (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
PubChem CID174172187
Molecular FormulaC34H56N4O14
Molecular Weight744.84 g/mol
Exact Mass744.38
IUPAC Name(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
SMILESCCOCCOCCOc1ccc(CCC[C@@H](C(=O)O)N2CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CCN([C@H](CO)C(=O)O)CC2)cc1
InChIInChI=1S/C34H56N4O14/c1-2-50-18-19-51-20-21-52-26-8-6-25(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/h6-9,27-30,39-41H,2-5,10-24H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t27-,28+,29?,30?/m0/s1
InChIKeyPVFBPRBCBPYFQE-HHIISAQVSA-N
XLogP-1.55
TPSA250.54 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.84
LogP ≤ 5-1.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid with MolForge

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Related Compounds

(2R)-2-[10-[(1S)-1-carboxy-2-hydroxyethyl]-4,7-bis[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid;gadolinium
CID 171606170
(2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris[(1R)-1-carboxy-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid;gadolinium
CID 170648038
(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
(2R)-2-[4-[(1S)-1-carboxy-4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]butyl]-7,10-bis[(1S)-1-carboxylato-2-hydroxyethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoate;gadolinium(3+)
CID 175792909
3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[4,7,10-tris(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;gadolinium
CID 170648024
(2S)-2-[4-(carboxymethyl)-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid
CID 171065596
(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
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoic acid
CID 174172216
(2R)-3-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-(1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
CID 172852564
methyl (2S)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-[7-[(2R)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-4-[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 165125444
(2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-methylsulfonyloxypentanoic acid
CID 174172214
methyl (2R)-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-2-hydroxypentanoate
CID 165125468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid?
The IUPAC name of (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid (CID 174172187) is (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid?
The canonical SMILES for (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid is CCOCCOCCOc1ccc(CCC[C@@H](C(=O)O)N2CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CCN([C@H](CO)C(=O)O)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid?
The InChIKey is PVFBPRBCBPYFQE-HHIISAQVSA-N. The full InChI is InChI=1S/C34H56N4O14/c1-2-50-18-19-51-20-21-52-26-8-6-25(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/h6-9,27-30,39-41H,2-5,10-24H2,1H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t27-,28+,29?,30?/m0/s1.
What are the key properties of (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid?
(2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid has a molecular weight of 744.84 g/mol, XLogP of -1.55, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(1R)-1-carboxy-2-hydroxyethyl]-7,10-bis(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]pentanoic acid is sourced from PubChem (CID 174172187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).