4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)

C113H195N6O35PS7V — CID 158631786

About 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)

4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) (PubChem CID 158631786) has the molecular formula C113H195N6O35PS7V and a molecular weight of 2504.20 g/mol. Its IUPAC name is 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+).

Molecular Properties

• Compound Name: 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)
• PubChem CID: 158631786
• Molecular Formula: C113H195N6O35PS7V
• Molecular Weight: 2504.20 g/mol
• Exact Mass: 2502.09
• IUPAC Name: 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)
• SMILES: CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)P(N)C(=O)[C@H](CSSC[C@H](C)C(=O)C[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)CC(=O)[C@@H](C)CSSC[C@H](C)C(=O)S.CC(=O)[CH-]CSSC[C@H](C)C(C)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[NH2-].[V+2]
• InChI: InChI=1S/C104H164N5O33PS5.C9H15O2S2.H2N.V.7H2/c1-75(91(115)65-81(100(125)126)27-19-21-45-106-96(119)69-139-61-55-133-49-25-30-87(113)67-137-59-57-135-53-47-108-94(117)43-37-82(101(127)128)63-85(111)28-17-13-9-5-7-11-15-23-51-141-89-39-33-79(34-40-89)98(121)122)72-146-148-74-84(66-92(116)76(2)71-145-147-73-77(3)104(132)144)103(131)143(105)93(78(4)110)32-20-22-46-107-97(120)70-140-62-56-134-50-26-31-88(114)68-138-60-58-136-54-48-109-95(118)44-38-83(102(129)130)64-86(112)29-18-14-10-6-8-12-16-24-52-142-90-41-35-80(36-42-90)99(123)124;1-7(9(3)11)6-13-12-5-4-8(2)10;;;;;;;;;/h33-36,39-42,75-77,81-84,93H,5-32,37-38,43-74,105H2,1-4H3,(H,106,119)(H,107,120)(H,108,117)(H,109,118)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,132,144);4,7H,5-6H2,1-3H3;1H2;;7*1H/q;2*-1;+2;;;;;;;/t75-,76-,77-,81+,82+,83+,84-,93-,143?;7-;;;;;;;;;/m00........./s1
• InChIKey: HZHBGJKPHWDODX-IZIDKISVSA-N
• XLogP: 19.11
• TPSA: 642.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 111
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2504.20
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The IUPAC name of 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) (CID 158631786) is 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+).

What is the SMILES notation for 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The canonical SMILES for 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) is CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)P(N)C(=O)[C@H](CSSC[C@H](C)C(=O)C[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O)CC(=O)[C@@H](C)CSSC[C@H](C)C(=O)S.CC(=O)[CH-]CSSC[C@H](C)C(C)=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[NH2-].[V+2].

What is the InChIKey of 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The InChIKey is HZHBGJKPHWDODX-IZIDKISVSA-N. The full InChI is InChI=1S/C104H164N5O33PS5.C9H15O2S2.H2N.V.7H2/c1-75(91(115)65-81(100(125)126)27-19-21-45-106-96(119)69-139-61-55-133-49-25-30-87(113)67-137-59-57-135-53-47-108-94(117)43-37-82(101(127)128)63-85(111)28-17-13-9-5-7-11-15-23-51-141-89-39-33-79(34-40-89)98(121)122)72-146-148-74-84(66-92(116)76(2)71-145-147-73-77(3)104(132)144)103(131)143(105)93(78(4)110)32-20-22-46-107-97(120)70-140-62-56-134-50-26-31-88(114)68-138-60-58-136-54-48-109-95(118)44-38-83(102(129)130)64-86(112)29-18-14-10-6-8-12-16-24-52-142-90-41-35-80(36-42-90)99(123)124;1-7(9(3)11)6-13-12-5-4-8(2)10;;;;;;;;;/h33-36,39-42,75-77,81-84,93H,5-32,37-38,43-74,105H2,1-4H3,(H,106,119)(H,107,120)(H,108,117)(H,109,118)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,132,144);4,7H,5-6H2,1-3H3;1H2;;7*1H/q;2*-1;+2;;;;;;;/t75-,76-,77-,81+,82+,83+,84-,93-,143?;7-;;;;;;;;;/m00........./s1.

What are the key properties of 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) has a molecular weight of 2504.20 g/mol, XLogP of 19.11, 111 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-[amino-[(3S)-7-[[2-[2-[5-[2-[2-[[(4R)-4-carboxy-16-(4-carboxyphenoxy)-6-oxohexadecanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-2-oxoheptan-3-yl]phosphanyl]carbonyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) is sourced from PubChem (CID 158631786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).