2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium

C180H254Cl3Gd2N46O54S3+ — CID 158895358

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium
SMILESCC(C)(C)OC(=O)CCN(CCNC(=O)[C@H](CS)NC(=O)CCCC(=O)ON1C(=O)CCC1=O)CCC(=O)OC(C)(C)C.Cl[Gd](Cl)Cl.Nc1nc2nc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)N[C@@H](CS)C(=O)NCCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCCC(=O)CCC(NC(=O)c4ccc(NCc5cnc6c(=O)[nH]c(N)nc6n5)cc4)C(=O)O)C(=O)O)cc3)cnc2c(=O)[nH]1.Nc1nc2nc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)N[C@@H](C[S-])C(=O)[N-]CCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCCC(=O)CCC(NC(=O)c4ccc(NCc5cnc6c(=O)[nH]c(N)nc6n5)cc4)C(=O)O)C(=O)O)cc3)cnc2c(=O)[nH]1.[Gd+3]
InChIInChI=1S/2C76H105N21O22S.C28H46N4O10S.3ClH.2Gd/c2*77-75-92-66-64(71(111)94-75)85-44-51(87-66)42-83-49-14-10-47(11-15-49)68(108)90-55(73(113)114)20-18-53(98)6-2-26-79-59(101)22-31-96(30-5-37-118-39-41-119-40-38-117-36-4-28-81-58(100)8-1-9-61(103)89-57(46-120)70(110)82-29-35-97(33-24-62(104)105)34-25-63(106)107)32-23-60(102)80-27-3-7-54(99)19-21-56(74(115)116)91-69(109)48-12-16-50(17-13-48)84-43-52-45-86-65-67(88-52)93-76(78)95-72(65)112;1-27(2,3)40-23(36)12-15-31(16-13-24(37)41-28(4,5)6)17-14-29-26(39)19(18-43)30-20(33)8-7-9-25(38)42-32-21(34)10-11-22(32)35;;;;;/h10-17,44-45,55-57H,1-9,18-43,46H2,(H20,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,120);10-17,44-45,55-57,83-84,120H,1-9,18-43,46H2,(H,79,101)(H,80,102)(H,81,100)(H,82,110)(H,89,103)(H,90,108)(H,91,109)(H,104,105)(H,106,107)(H,113,114)(H,115,116)(H3,77,87,92,94,111)(H3,78,88,93,95,112);19,43H,7-18H2,1-6H3,(H,29,39)(H,30,33);3*1H;;/q;;;;;;2*+3/p-5/t2*55?,56?,57-;19-;;;;;/m000...../s1
InChIKeyAOBULXLWHBBRQH-PPXCUXRASA-I
MW4443.34 g/mol
LogP2.86
Rot. Bonds141

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium

2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium (PubChem CID 158895358) has the molecular formula C180H254Cl3Gd2N46O54S3+ and a molecular weight of 4443.34 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium
PubChem CID158895358
Molecular FormulaC180H254Cl3Gd2N46O54S3+
Molecular Weight4443.34 g/mol
Exact Mass4440.52
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium
SMILESCC(C)(C)OC(=O)CCN(CCNC(=O)[C@H](CS)NC(=O)CCCC(=O)ON1C(=O)CCC1=O)CCC(=O)OC(C)(C)C.Cl[Gd](Cl)Cl.Nc1nc2nc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)N[C@@H](CS)C(=O)NCCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCCC(=O)CCC(NC(=O)c4ccc(NCc5cnc6c(=O)[nH]c(N)nc6n5)cc4)C(=O)O)C(=O)O)cc3)cnc2c(=O)[nH]1.Nc1nc2nc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)N[C@@H](C[S-])C(=O)[N-]CCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCCC(=O)CCC(NC(=O)c4ccc(NCc5cnc6c(=O)[nH]c(N)nc6n5)cc4)C(=O)O)C(=O)O)cc3)cnc2c(=O)[nH]1.[Gd+3]
InChIInChI=1S/2C76H105N21O22S.C28H46N4O10S.3ClH.2Gd/c2*77-75-92-66-64(71(111)94-75)85-44-51(87-66)42-83-49-14-10-47(11-15-49)68(108)90-55(73(113)114)20-18-53(98)6-2-26-79-59(101)22-31-96(30-5-37-118-39-41-119-40-38-117-36-4-28-81-58(100)8-1-9-61(103)89-57(46-120)70(110)82-29-35-97(33-24-62(104)105)34-25-63(106)107)32-23-60(102)80-27-3-7-54(99)19-21-56(74(115)116)91-69(109)48-12-16-50(17-13-48)84-43-52-45-86-65-67(88-52)93-76(78)95-72(65)112;1-27(2,3)40-23(36)12-15-31(16-13-24(37)41-28(4,5)6)17-14-29-26(39)19(18-43)30-20(33)8-7-9-25(38)42-32-21(34)10-11-22(32)35;;;;;/h10-17,44-45,55-57H,1-9,18-43,46H2,(H20,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,120);10-17,44-45,55-57,83-84,120H,1-9,18-43,46H2,(H,79,101)(H,80,102)(H,81,100)(H,82,110)(H,89,103)(H,90,108)(H,91,109)(H,104,105)(H,106,107)(H,113,114)(H,115,116)(H3,77,87,92,94,111)(H3,78,88,93,95,112);19,43H,7-18H2,1-6H3,(H,29,39)(H,30,33);3*1H;;/q;;;;;;2*+3/p-5/t2*55?,56?,57-;19-;;;;;/m000...../s1
InChIKeyAOBULXLWHBBRQH-PPXCUXRASA-I
XLogP2.86
TPSA1460.53 Ų
H-Bond Donors37
H-Bond Acceptors74
Rotatable Bonds141
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004443.34
LogP ≤ 52.86
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1074

Analyze 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[2-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoic acid
CID 118297818
2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[5-[2-[3-[[3-[2-[[5-[3-[2-[2-[3-[[4-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-[3-[2-[2-[3-[(5-hydrazinyl-5-oxopentanoyl)amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]ethylamino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 118297795
bis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
CID 158660100
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]ethoxy]ethoxy]octanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-(2-propoxyethoxy)octanoic acid);1-hydroxypyrrolidine-2,5-dione;2-(2-propoxyethoxy)ethanamine
CID 159011739
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
CID 158403947
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 164577532
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-sulfanylethylamino)butan-2-yl]amino]-5-oxopentanoic acid
CID 137475213
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-carboxyethoxy)ethylamino]-5-oxopentanoic acid
CID 164577531
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 136614430
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]octanoic acid
CID 138644266
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid
CID 135967069
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-[5-[bis(quinolin-2-ylmethyl)amino]pentanoylamino]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 135899527

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium (CID 158895358) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium is CC(C)(C)OC(=O)CCN(CCNC(=O)[C@H](CS)NC(=O)CCCC(=O)ON1C(=O)CCC1=O)CCC(=O)OC(C)(C)C.Cl[Gd](Cl)Cl.Nc1nc2nc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)N[C@@H](CS)C(=O)NCCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCCC(=O)CCC(NC(=O)c4ccc(NCc5cnc6c(=O)[nH]c(N)nc6n5)cc4)C(=O)O)C(=O)O)cc3)cnc2c(=O)[nH]1.Nc1nc2nc(CNc3ccc(C(=O)NC(CCC(=O)CCCNC(=O)CCN(CCCOCCOCCOCCCNC(=O)CCCC(=O)N[C@@H](C[S-])C(=O)[N-]CCN(CCC(=O)O)CCC(=O)O)CCC(=O)NCCCC(=O)CCC(NC(=O)c4ccc(NCc5cnc6c(=O)[nH]c(N)nc6n5)cc4)C(=O)O)C(=O)O)cc3)cnc2c(=O)[nH]1.[Gd+3].
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium?
The InChIKey is AOBULXLWHBBRQH-PPXCUXRASA-I. The full InChI is InChI=1S/2C76H105N21O22S.C28H46N4O10S.3ClH.2Gd/c2*77-75-92-66-64(71(111)94-75)85-44-51(87-66)42-83-49-14-10-47(11-15-49)68(108)90-55(73(113)114)20-18-53(98)6-2-26-79-59(101)22-31-96(30-5-37-118-39-41-119-40-38-117-36-4-28-81-58(100)8-1-9-61(103)89-57(46-120)70(110)82-29-35-97(33-24-62(104)105)34-25-63(106)107)32-23-60(102)80-27-3-7-54(99)19-21-56(74(115)116)91-69(109)48-12-16-50(17-13-48)84-43-52-45-86-65-67(88-52)93-76(78)95-72(65)112;1-27(2,3)40-23(36)12-15-31(16-13-24(37)41-28(4,5)6)17-14-29-26(39)19(18-43)30-20(33)8-7-9-25(38)42-32-21(34)10-11-22(32)35;;;;;/h10-17,44-45,55-57H,1-9,18-43,46H2,(H20,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,120);10-17,44-45,55-57,83-84,120H,1-9,18-43,46H2,(H,79,101)(H,80,102)(H,81,100)(H,82,110)(H,89,103)(H,90,108)(H,91,109)(H,104,105)(H,106,107)(H,113,114)(H,115,116)(H3,77,87,92,94,111)(H3,78,88,93,95,112);19,43H,7-18H2,1-6H3,(H,29,39)(H,30,33);3*1H;;/q;;;;;;2*+3/p-5/t2*55?,56?,57-;19-;;;;;/m000...../s1.
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium?
2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium has a molecular weight of 4443.34 g/mol, XLogP of 2.86, 141 rotatable bonds, 37 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-8-[3-[[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-[3-[2-[2-[3-[[5-[[(2R)-1-[2-[bis(2-carboxyethyl)amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propyl]amino]propanoylamino]-5-oxooctanoic acid;(2R)-2-[[5-[3-[2-[2-[3-[bis[3-[[7-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]amino]-3-oxopropyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]-3-[2-[bis(2-carboxyethyl)amino]ethylazanidyl]-3-oxopropane-1-thiolate;(2,5-dioxopyrrolidin-1-yl) 5-[[(2R)-1-[2-[bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate;gadolinium(3+);trichlorogadolinium is sourced from PubChem (CID 158895358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).