(2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene

C67H94N18O17S2 — CID 158555046

IUPAC(2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene
SMILESC=C.C=C.C=C.C=C.[H]/N=c1\[nH]c(N)nc2ncc(CCc3ccc(C(=O)C[C@@H](CCC(=O)NCC(=O)OCCSSCC(CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CC[C@@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C(=O)O)cc3)nc12.[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C59H70N18O17S2.4C2H4.4H2/c60-48-46-49(75-58(63)74-48)68-24-36(70-46)11-5-29-3-6-30(7-4-29)41(79)21-33(54(88)89)10-16-43(81)67-27-45(84)94-18-19-95-96-28-34(55(90)91)22-42(80)40(23-44(82)83)73-52(86)32(2-1-17-65-57(61)62)20-38(78)14-15-39(56(92)93)72-51(85)31-8-12-35(13-9-31)66-25-37-26-69-50-47(71-37)53(87)77-59(64)76-50;4*1-2;;;;/h3-4,6-9,12-13,24,26,32-34,39-40,66H,1-2,5,10-11,14-23,25,27-28H2,(H,67,81)(H,72,85)(H,73,86)(H,82,83)(H,88,89)(H,90,91)(H,92,93)(H4,61,62,65)(H4,60,63,68,74,75)(H3,64,69,76,77,87);4*1-2H2;4*1H/t32-,33+,34?,39+,40+;;;;;;;;/m0......../s1/i;;;;;4*1+1
InChIKeyHQEKRJRYCSORAE-JHDPHPFXSA-N
MW1491.76 g/mol
LogP4.83
Rot. Bonds41

About (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene

(2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene (PubChem CID 158555046) has the molecular formula C67H94N18O17S2 and a molecular weight of 1491.76 g/mol. Its IUPAC name is (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene.

Molecular Properties

Compound Name(2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene
PubChem CID158555046
Molecular FormulaC67H94N18O17S2
Molecular Weight1491.76 g/mol
Exact Mass1490.67
IUPAC Name(2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene
SMILESC=C.C=C.C=C.C=C.[H]/N=c1\[nH]c(N)nc2ncc(CCc3ccc(C(=O)C[C@@H](CCC(=O)NCC(=O)OCCSSCC(CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CC[C@@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C(=O)O)cc3)nc12.[H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C59H70N18O17S2.4C2H4.4H2/c60-48-46-49(75-58(63)74-48)68-24-36(70-46)11-5-29-3-6-30(7-4-29)41(79)21-33(54(88)89)10-16-43(81)67-27-45(84)94-18-19-95-96-28-34(55(90)91)22-42(80)40(23-44(82)83)73-52(86)32(2-1-17-65-57(61)62)20-38(78)14-15-39(56(92)93)72-51(85)31-8-12-35(13-9-31)66-25-37-26-69-50-47(71-37)53(87)77-59(64)76-50;4*1-2;;;;/h3-4,6-9,12-13,24,26,32-34,39-40,66H,1-2,5,10-11,14-23,25,27-28H2,(H,67,81)(H,72,85)(H,73,86)(H,82,83)(H,88,89)(H,90,91)(H,92,93)(H4,61,62,65)(H4,60,63,68,74,75)(H3,64,69,76,77,87);4*1-2H2;4*1H/t32-,33+,34?,39+,40+;;;;;;;;/m0......../s1/i;;;;;4*1+1
InChIKeyHQEKRJRYCSORAE-JHDPHPFXSA-N
XLogP4.83
TPSA589.82 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds41
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.76
LogP ≤ 54.83
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene with MolForge

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Launch Full Analysis

Related Compounds

(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(2R,5R)-7-carboxy-5-[[(4S,7R)-7-carboxy-8-[2-[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]oxyethyldisulfanyl]-1,5-dioxo-1-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octan-4-yl]carbamoyl]-1-[2-[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]oxyethyldisulfanyl]-3-oxoheptan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 149427094
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S)-1-carboxy-4-oxohexan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2R)-5-[[2-[2-[[2-carboxy-2-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]ethyl]disulfanyl]ethoxy]-2-oxoethyl]amino]-2-[2-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-oxopentanoic acid
CID 159100370
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(2R)-1-[2-[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]oxyethyldisulfanyl]-3-oxopentan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2R,5S)-2-[[2-[(4R)-4-carboxy-6-[4-[2-(2,4-diaminopteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]oxyethyldisulfanyl]methyl]-5-[[(2S)-4-carboxy-2-methylbutanoyl]amino]-4,8-dioxo-8-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]octanoic acid
CID 159484089
(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[[(5S)-5-[[4-[(2-amino-4-imino-3H-quinazolin-6-yl)methylamino]benzoyl]amino]-7-carboxy-4-oxoheptyl]disulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(3S,6R)-1-carboxy-6-[[(5S)-5-[[(4R)-4-carboxy-6-[4-[2-(4-imino-2-methyl-3H-pteridin-6-yl)ethyl]phenyl]-6-oxohexanoyl]amino]-6-methoxy-6-oxohexyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane
CID 158685969
(2R,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-1-carboxy-6-[[(3R,6R)-1-carboxy-6-[[(1S)-1-carboxy-2-[2-(2,2-dimethylpropanoyloxy)ethyldisulfanyl]ethyl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid;methane
CID 161279449
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 118248375
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3R,6R)-6-[[(3R,6R)-6-[[(1S)-2-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-1-carboxy-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 160627785
(2S,7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(3S,6R)-1-carboxy-6-[[(2R)-1-[2-[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butanoyl]oxyethyldisulfanyl]-3-oxopentan-2-yl]carbamoyl]-4,9-dioxo-9-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]nonan-3-yl]carbamoyl]-5,10-dioxo-10-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]decanoic acid
CID 159185390
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[2-[(tert-butylamino)carbamoyloxy]ethyldisulfanyl]-3-carboxypropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 146656743
(7R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[(2S,5R)-6-[[(2S)-5-carboxy-6-(2-formyloxyethyldisulfanyl)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-7-methyl-5,8-dioxooctanoic acid
CID 159984594
(2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[[(2S)-2-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]ethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 122677551
5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
CID 158453715

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene?
The IUPAC name of (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene (CID 158555046) is (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene.
What is the SMILES notation for (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene?
The canonical SMILES for (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene is C=C.C=C.C=C.C=C.[H]/N=c1\[nH]c(N)nc2ncc(CCc3ccc(C(=O)C[C@@H](CCC(=O)NCC(=O)OCCSSCC(CC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CC[C@@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C(=O)O)cc3)nc12.[H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene?
The InChIKey is HQEKRJRYCSORAE-JHDPHPFXSA-N. The full InChI is InChI=1S/C59H70N18O17S2.4C2H4.4H2/c60-48-46-49(75-58(63)74-48)68-24-36(70-46)11-5-29-3-6-30(7-4-29)41(79)21-33(54(88)89)10-16-43(81)67-27-45(84)94-18-19-95-96-28-34(55(90)91)22-42(80)40(23-44(82)83)73-52(86)32(2-1-17-65-57(61)62)20-38(78)14-15-39(56(92)93)72-51(85)31-8-12-35(13-9-31)66-25-37-26-69-50-47(71-37)53(87)77-59(64)76-50;4*1-2;;;;/h3-4,6-9,12-13,24,26,32-34,39-40,66H,1-2,5,10-11,14-23,25,27-28H2,(H,67,81)(H,72,85)(H,73,86)(H,82,83)(H,88,89)(H,90,91)(H,92,93)(H4,61,62,65)(H4,60,63,68,74,75)(H3,64,69,76,77,87);4*1-2H2;4*1H/t32-,33+,34?,39+,40+;;;;;;;;/m0......../s1/i;;;;;4*1+1.
What are the key properties of (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene?
(2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene has a molecular weight of 1491.76 g/mol, XLogP of 4.83, 41 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[2-[2-[[(4R)-6-[4-[2-(2-amino-4-imino-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]acetyl]oxyethyldisulfanyl]methyl]-5-[[(2S,7R)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-(3-carbamimidamidopropyl)-7-carboxy-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid;deuterium monohydride;ethene is sourced from PubChem (CID 158555046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).