(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C38H68N4O12 — CID 58766314

IUPAC(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H68N4O12/c1-35(2,3)51-31(47)25-39-17-21-41(27(13-15-29(43)44)33(49)53-37(7,8)9)23-19-40(26-32(48)52-36(4,5)6)20-24-42(22-18-39)28(14-16-30(45)46)34(50)54-38(10,11)12/h27-28H,13-26H2,1-12H3,(H,43,44)(H,45,46)/t27-,28-/m1/s1
InChIKeyLSKSMUUMZJWJBB-VSGBNLITSA-N
MW772.98 g/mol
LogP3.04
Rot. Bonds14

About (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 58766314) has the molecular formula C38H68N4O12 and a molecular weight of 772.98 g/mol. Its IUPAC name is (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID58766314
Molecular FormulaC38H68N4O12
Molecular Weight772.98 g/mol
Exact Mass772.48
IUPAC Name(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H68N4O12/c1-35(2,3)51-31(47)25-39-17-21-41(27(13-15-29(43)44)33(49)53-37(7,8)9)23-19-40(26-32(48)52-36(4,5)6)20-24-42(22-18-39)28(14-16-30(45)46)34(50)54-38(10,11)12/h27-28H,13-26H2,1-12H3,(H,43,44)(H,45,46)/t27-,28-/m1/s1
InChIKeyLSKSMUUMZJWJBB-VSGBNLITSA-N
XLogP3.04
TPSA192.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.98
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 121300665
tert-butyl 6-amino-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoate
CID 126600140
6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 102596552
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid
CID 144815075
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
1-O-tert-butyl 5-O-methyl 2-(1,4,7,10-tetrazacyclododec-1-yl)pentanedioate
CID 162500907
tert-butyl 2-[4-(2,2-dimethylpropyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 121300668
2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90246965
tert-butyl 5-oxo-5-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 170966577

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 58766314) is (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CN1CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is LSKSMUUMZJWJBB-VSGBNLITSA-N. The full InChI is InChI=1S/C38H68N4O12/c1-35(2,3)51-31(47)25-39-17-21-41(27(13-15-29(43)44)33(49)53-37(7,8)9)23-19-40(26-32(48)52-36(4,5)6)20-24-42(22-18-39)28(14-16-30(45)46)34(50)54-38(10,11)12/h27-28H,13-26H2,1-12H3,(H,43,44)(H,45,46)/t27-,28-/m1/s1.
What are the key properties of (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 772.98 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[7-[(2R)-4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 58766314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).