(2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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

C87H122N24O39S2 — CID 122677565

About (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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

(2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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 (PubChem CID 122677565) has the molecular formula C87H122N24O39S2 and a molecular weight of 2192.20 g/mol. Its IUPAC name is (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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
• PubChem CID: 122677565
• Molecular Formula: C87H122N24O39S2
• Molecular Weight: 2192.20 g/mol
• Exact Mass: 2190.77
• IUPAC Name: (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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
• SMILES: [H]/N=c1\[nH]c(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OC(C)CSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=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
• InChI: InChI=1S/C87H122N24O39S2/c1-36(150-63(129)23-16-49(84(146)147)106-76(137)38-4-6-39(7-5-38)91-24-41-26-96-73-64(98-41)72(88)108-86(89)109-73)34-151-152-35-50(85(148)149)107-81(142)45(12-19-59(123)95-30-53(117)68(132)71(135)56(120)33-114)102-80(141)47(15-22-62(127)128)104-78(139)44(11-18-58(122)94-29-52(116)67(131)70(134)55(119)32-113)101-79(140)46(14-21-61(125)126)103-77(138)43(10-17-57(121)93-28-51(115)66(130)69(133)54(118)31-112)100-60(124)20-13-48(83(144)145)105-75(136)37-2-8-40(9-3-37)92-25-42-27-97-74-65(99-42)82(143)111-87(90)110-74/h2-9,26-27,36,43-56,66-71,91-92,112-120,130-135H,10-25,28-35H2,1H3,(H,93,121)(H,94,122)(H,95,123)(H,100,124)(H,101,140)(H,102,141)(H,103,138)(H,104,139)(H,105,136)(H,106,137)(H,107,142)(H,125,126)(H,127,128)(H,144,145)(H,146,147)(H,148,149)(H4,88,89,96,108,109)(H3,90,97,110,111,143)/t36?,43-,44-,45-,46+,47+,48-,49-,50+,51-,52-,53-,54+,55+,56+,66+,67+,68+,69+,70+,71+/m0/s1
• InChIKey: IEWPEYBHOGLJDH-RLQLPSDUSA-N
• XLogP: -13.09
• TPSA: 1062.29 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 47
• Rotatable Bonds: 69
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2192.20
LogP ≤ 5	-13.09
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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?

The IUPAC name of (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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 122677565) is (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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.

What is the SMILES notation for (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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?

The canonical SMILES for (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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 is [H]/N=c1\[nH]c(N)nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OC(C)CSSC[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=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.

What is the InChIKey of (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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?

The InChIKey is IEWPEYBHOGLJDH-RLQLPSDUSA-N. The full InChI is InChI=1S/C87H122N24O39S2/c1-36(150-63(129)23-16-49(84(146)147)106-76(137)38-4-6-39(7-5-38)91-24-41-26-96-73-64(98-41)72(88)108-86(89)109-73)34-151-152-35-50(85(148)149)107-81(142)45(12-19-59(123)95-30-53(117)68(132)71(135)56(120)33-114)102-80(141)47(15-22-62(127)128)104-78(139)44(11-18-58(122)94-29-52(116)67(131)70(134)55(119)32-113)101-79(140)46(14-21-61(125)126)103-77(138)43(10-17-57(121)93-28-51(115)66(130)69(133)54(118)31-112)100-60(124)20-13-48(83(144)145)105-75(136)37-2-8-40(9-3-37)92-25-42-27-97-74-65(99-42)82(143)111-87(90)110-74/h2-9,26-27,36,43-56,66-71,91-92,112-120,130-135H,10-25,28-35H2,1H3,(H,93,121)(H,94,122)(H,95,123)(H,100,124)(H,101,140)(H,102,141)(H,103,138)(H,104,139)(H,105,136)(H,106,137)(H,107,142)(H,125,126)(H,127,128)(H,144,145)(H,146,147)(H,148,149)(H4,88,89,96,108,109)(H3,90,97,110,111,143)/t36?,43-,44-,45-,46+,47+,48-,49-,50+,51-,52-,53-,54+,55+,56+,66+,67+,68+,69+,70+,71+/m0/s1.

What are the key properties of (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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?

(2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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 has a molecular weight of 2192.20 g/mol, XLogP of -13.09, 69 rotatable bonds, 38 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-2-[2-[(4S)-4-[[4-[(2-amino-4-imino-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxypropyldisulfanyl]-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 is sourced from PubChem (CID 122677565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).