(2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium

C44H69AsGdN9O20S-7 — CID 58004463

IUPAC(2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium
SMILESO=C([O-])CNC(=O)[C@H](CSCC(=O)Nc1ccc([As](O)O)cc1)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CN(CCN(C[CH-]O[O-])CC([O-])O)CCN(CC([O-])O)CC([O-])O)C(=O)[O-].[Gd]
InChIInChI=1S/C44H72AsN9O20S.Gd/c55-34(7-3-1-6-16-47-37(58)24-52(17-18-53(21-22-74-73)25-40(62)63)19-20-54(26-41(64)65)27-42(66)67)46-15-5-2-4-8-35(56)50-32(44(69)70)13-14-36(57)51-33(43(68)48-23-39(60)61)28-75-29-38(59)49-31-11-9-30(10-12-31)45(71)72;/h9-12,22,32-33,40-42,62,64,66,71-73H,1-8,13-21,23-29H2,(H,46,55)(H,47,58)(H,48,68)(H,49,59)(H,50,56)(H,51,57)(H,60,61)(H,69,70);/q-4;/p-3/t32-,33-,40?,41?,42?;/m0./s1
InChIKeyMZGOOTGYAQJNCI-LHEUUCGVSA-K
MW1308.32 g/mol
LogP-11.85
Rot. Bonds44

About (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium

(2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium (PubChem CID 58004463) has the molecular formula C44H69AsGdN9O20S-7 and a molecular weight of 1308.32 g/mol. Its IUPAC name is (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium.

Molecular Properties

Compound Name(2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium
PubChem CID58004463
Molecular FormulaC44H69AsGdN9O20S-7
Molecular Weight1308.32 g/mol
Exact Mass1308.29
IUPAC Name(2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium
SMILESO=C([O-])CNC(=O)[C@H](CSCC(=O)Nc1ccc([As](O)O)cc1)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CN(CCN(C[CH-]O[O-])CC([O-])O)CCN(CC([O-])O)CC([O-])O)C(=O)[O-].[Gd]
InChIInChI=1S/C44H72AsN9O20S.Gd/c55-34(7-3-1-6-16-47-37(58)24-52(17-18-53(21-22-74-73)25-40(62)63)19-20-54(26-41(64)65)27-42(66)67)46-15-5-2-4-8-35(56)50-32(44(69)70)13-14-36(57)51-33(43(68)48-23-39(60)61)28-75-29-38(59)49-31-11-9-30(10-12-31)45(71)72;/h9-12,22,32-33,40-42,62,64,66,71-73H,1-8,13-21,23-29H2,(H,46,55)(H,47,58)(H,48,68)(H,49,59)(H,50,56)(H,51,57)(H,60,61)(H,69,70);/q-4;/p-3/t32-,33-,40?,41?,42?;/m0./s1
InChIKeyMZGOOTGYAQJNCI-LHEUUCGVSA-K
XLogP-11.85
TPSA467.20 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.32
LogP ≤ 5-11.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2R)-2-[bis(carboxymethyl)amino]-3-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]propyl]phenyl]carbamothioylamino]-5-[[1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 140544818
CID 174007585
CID 174007585
(2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175355403
2-amino-5-[[1-(carboxymethylamino)-3-[2-(2-chloro-5-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10371050
tetrasodium;6-[[2-[2-[bis[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]ethyl-[2-(5-carboxylatopentylamino)-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 169006504
6-[[2-[[2-oxo-2-(6-oxoheptylamino)ethyl]-[2-oxo-2-(4-oxopentylamino)ethyl]amino]acetyl]amino]-N-phenylhexanamide
CID 118017030
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
disodium;(2S)-2-amino-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169432497
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
CID 145216291
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-hydroxy-2-phenylacetyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 134820563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium?
The IUPAC name of (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium (CID 58004463) is (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium.
What is the SMILES notation for (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium?
The canonical SMILES for (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium is O=C([O-])CNC(=O)[C@H](CSCC(=O)Nc1ccc([As](O)O)cc1)NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CCCCCNC(=O)CN(CCN(C[CH-]O[O-])CC([O-])O)CCN(CC([O-])O)CC([O-])O)C(=O)[O-].[Gd].
What is the InChIKey of (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium?
The InChIKey is MZGOOTGYAQJNCI-LHEUUCGVSA-K. The full InChI is InChI=1S/C44H72AsN9O20S.Gd/c55-34(7-3-1-6-16-47-37(58)24-52(17-18-53(21-22-74-73)25-40(62)63)19-20-54(26-41(64)65)27-42(66)67)46-15-5-2-4-8-35(56)50-32(44(69)70)13-14-36(57)51-33(43(68)48-23-39(60)61)28-75-29-38(59)49-31-11-9-30(10-12-31)45(71)72;/h9-12,22,32-33,40-42,62,64,66,71-73H,1-8,13-21,23-29H2,(H,46,55)(H,47,58)(H,48,68)(H,49,59)(H,50,56)(H,51,57)(H,60,61)(H,69,70);/q-4;/p-3/t32-,33-,40?,41?,42?;/m0./s1.
What are the key properties of (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium?
(2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium has a molecular weight of 1308.32 g/mol, XLogP of -11.85, 44 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[6-[[2-[2-[bis(2-hydroxy-2-oxidoethyl)amino]ethyl-[2-[(2-hydroxy-2-oxidoethyl)-(2-oxidooxyethyl)amino]ethyl]amino]acetyl]amino]hexanoylamino]hexanoylamino]-5-[[(2R)-1-(carboxylatomethylamino)-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate;gadolinium is sourced from PubChem (CID 58004463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).