2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C60H106GdN13O17 — CID 71602225

IUPAC2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILESCN(CCCCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCCCCN(C)C(=O)CC[C@H](N)C(=O)O)C(=O)CCCCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(=O)CC[C@H](N)C(=O)O.[Gd+3]
InChIInChI=1S/C60H109N13O17.Gd/c1-67(53(78)25-23-47(61)59(87)88)31-15-5-10-20-49(74)63-27-13-3-8-18-51(76)65-29-34-73(35-30-66-52(77)19-9-4-14-28-64-50(75)21-11-6-16-32-68(2)54(79)26-24-48(62)60(89)90)55(80)22-12-7-17-33-69-36-38-70(44-56(81)82)40-42-72(46-58(85)86)43-41-71(39-37-69)45-57(83)84;/h47-48H,3-46,61-62H2,1-2H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t47-,48-;/m0./s1
InChIKeyCSGITSMNQOIWIP-WABHUABQSA-K
MW1438.83 g/mol
LogP-4.15
Rot. Bonds50

About 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 71602225) has the molecular formula C60H106GdN13O17 and a molecular weight of 1438.83 g/mol. Its IUPAC name is 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
PubChem CID71602225
Molecular FormulaC60H106GdN13O17
Molecular Weight1438.83 g/mol
Exact Mass1438.71
IUPAC Name2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILESCN(CCCCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCCCCN(C)C(=O)CC[C@H](N)C(=O)O)C(=O)CCCCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(=O)CC[C@H](N)C(=O)O.[Gd+3]
InChIInChI=1S/C60H109N13O17.Gd/c1-67(53(78)25-23-47(61)59(87)88)31-15-5-10-20-49(74)63-27-13-3-8-18-51(76)65-29-34-73(35-30-66-52(77)19-9-4-14-28-64-50(75)21-11-6-16-32-68(2)54(79)26-24-48(62)60(89)90)55(80)22-12-7-17-33-69-36-38-70(44-56(81)82)40-42-72(46-58(85)86)43-41-71(39-37-69)45-57(83)84;/h47-48H,3-46,61-62H2,1-2H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t47-,48-;/m0./s1
InChIKeyCSGITSMNQOIWIP-WABHUABQSA-K
XLogP-4.15
TPSA437.32 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds50
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.83
LogP ≤ 5-4.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) with MolForge

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Related Compounds

N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide
CID 166830240
18-[[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-(carboxymethyl)amino]-18-oxooctadecanoic acid
CID 129288259
2-amino-5-[[8-[(8-amino-8-oxooctyl)amino]-8-oxooctyl]amino]-5-oxopentanoic acid;sulfane
CID 158644391
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
N-[6-[acetyl(methyl)amino]hexyl]-N-methyl-6-(pentanoylamino)hexanamide
CID 169077270
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
2-amino-5-[3-(dimethylamino)propanoylamino]pentanoic acid
CID 87358436
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The IUPAC name of 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 71602225) is 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).
What is the SMILES notation for 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The canonical SMILES for 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is CN(CCCCCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CCCCCN(C)C(=O)CC[C@H](N)C(=O)O)C(=O)CCCCCN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1)C(=O)CC[C@H](N)C(=O)O.[Gd+3].
What is the InChIKey of 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
The InChIKey is CSGITSMNQOIWIP-WABHUABQSA-K. The full InChI is InChI=1S/C60H109N13O17.Gd/c1-67(53(78)25-23-47(61)59(87)88)31-15-5-10-20-49(74)63-27-13-3-8-18-51(76)65-29-34-73(35-30-66-52(77)19-9-4-14-28-64-50(75)21-11-6-16-32-68(2)54(79)26-24-48(62)60(89)90)55(80)22-12-7-17-33-69-36-38-70(44-56(81)82)40-42-72(46-58(85)86)43-41-71(39-37-69)45-57(83)84;/h47-48H,3-46,61-62H2,1-2H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t47-,48-;/m0./s1.
What are the key properties of 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?
2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 1438.83 g/mol, XLogP of -4.15, 50 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 71602225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).