5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C58H94F4N8O17 — CID 170966440

IUPAC5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCOCC(C)(C)COCC(C)(C)C(=O)N[C@H](CCCCNC(=O)CCCCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C58H94F4N8O17/c1-55(2,32-64-44(72)18-17-42(53(81)82)70-26-24-68(30-46(75)76)22-20-67(29-45(73)74)21-23-69(25-27-70)31-47(77)78)35-85-36-56(3,4)33-65-52(80)41(66-54(83)58(7,8)38-86-37-57(5,6)34-84-9)14-12-13-19-63-43(71)15-10-11-16-48(79)87-51-49(61)39(59)28-40(60)50(51)62/h28,41-42H,10-27,29-38H2,1-9H3,(H,63,71)(H,64,72)(H,65,80)(H,66,83)(H,73,74)(H,75,76)(H,77,78)(H,81,82)/t41-,42?/m1/s1
InChIKeyGTNGWFMIXFRMQW-HRCVVWNVSA-N
MW1251.42 g/mol
LogP3.21
Rot. Bonds39

About 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 170966440) has the molecular formula C58H94F4N8O17 and a molecular weight of 1251.42 g/mol. Its IUPAC name is 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID170966440
Molecular FormulaC58H94F4N8O17
Molecular Weight1251.42 g/mol
Exact Mass1250.67
IUPAC Name5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCOCC(C)(C)COCC(C)(C)C(=O)N[C@H](CCCCNC(=O)CCCCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C58H94F4N8O17/c1-55(2,32-64-44(72)18-17-42(53(81)82)70-26-24-68(30-46(75)76)22-20-67(29-45(73)74)21-23-69(25-27-70)31-47(77)78)35-85-36-56(3,4)33-65-52(80)41(66-54(83)58(7,8)38-86-37-57(5,6)34-84-9)14-12-13-19-63-43(71)15-10-11-16-48(79)87-51-49(61)39(59)28-40(60)50(51)62/h28,41-42H,10-27,29-38H2,1-9H3,(H,63,71)(H,64,72)(H,65,80)(H,66,83)(H,73,74)(H,75,76)(H,77,78)(H,81,82)/t41-,42?/m1/s1
InChIKeyGTNGWFMIXFRMQW-HRCVVWNVSA-N
XLogP3.21
TPSA332.55 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.42
LogP ≤ 53.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-[3-[[(2S)-2-(hexanoylamino)-5-[2-[(3-methoxy-2,2-dimethylpropoxy)methyl]-2-methylaziridin-1-yl]-5-oxopentanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 174196285
(2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate
CID 170966517
(2S)-2-(hexanoylamino)-7-[[4-(3-methoxy-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl]heptanamide
CID 170966672
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
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
(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171346062
5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid
CID 170966543
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 164843818
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 174001982
gadolinium;(2R)-5-oxo-5-(2,3,5,6-tetrafluoro-4-sulfophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 58991283
(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]hexanedioic acid
CID 146688378
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 170966539

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 170966440) is 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is COCC(C)(C)COCC(C)(C)C(=O)N[C@H](CCCCNC(=O)CCCCC(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is GTNGWFMIXFRMQW-HRCVVWNVSA-N. The full InChI is InChI=1S/C58H94F4N8O17/c1-55(2,32-64-44(72)18-17-42(53(81)82)70-26-24-68(30-46(75)76)22-20-67(29-45(73)74)21-23-69(25-27-70)31-47(77)78)35-85-36-56(3,4)33-65-52(80)41(66-54(83)58(7,8)38-86-37-57(5,6)34-84-9)14-12-13-19-63-43(71)15-10-11-16-48(79)87-51-49(61)39(59)28-40(60)50(51)62/h28,41-42H,10-27,29-38H2,1-9H3,(H,63,71)(H,64,72)(H,65,80)(H,66,83)(H,73,74)(H,75,76)(H,77,78)(H,81,82)/t41-,42?/m1/s1.
What are the key properties of 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1251.42 g/mol, XLogP of 3.21, 39 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-[[(2R)-2-[[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanoyl]amino]-6-[[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoyl]amino]hexanoyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 170966440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).