(4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid

C83H120N24O33S2 — CID 135189041

About (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 135189041) has the molecular formula C83H120N24O33S2 and a molecular weight of 2046.14 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 135189041
• Molecular Formula: C83H120N24O33S2
• Molecular Weight: 2046.14 g/mol
• Exact Mass: 2044.79
• IUPAC Name: (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](CCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C)CSSCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C83H120N24O33S2/c1-36(94-73(131)38-4-8-40(9-5-38)88-26-43-28-93-72-63(97-43)80(138)107-83(86)106-72)3-17-59(120)98-44(12-18-56(117)89-29-50(111)64(125)67(128)53(114)32-108)76(134)101-47(15-21-60(121)122)79(137)100-46(14-20-58(119)91-31-52(113)66(127)69(130)55(116)34-110)77(135)102-48(16-22-61(123)124)78(136)99-45(13-19-57(118)90-30-51(112)65(126)68(129)54(115)33-109)75(133)95-37(2)35-142-141-24-23-49(81(139)140)103-74(132)39-6-10-41(11-7-39)87-25-42-27-92-71-62(96-42)70(84)104-82(85)105-71/h4-11,27-28,36-37,44-55,64-69,87-88,108-116,125-130H,3,12-26,29-35H2,1-2H3,(H,89,117)(H,90,118)(H,91,119)(H,94,131)(H,95,133)(H,98,120)(H,99,136)(H,100,137)(H,101,134)(H,102,135)(H,103,132)(H,121,122)(H,123,124)(H,139,140)(H4,84,85,92,104,105)(H3,86,93,106,107,138)/t36-,37-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,64-,65-,66-,67-,68-,69-/m1/s1
• InChIKey: YFTJKOLSTFBDSO-BMTIKWCDSA-N
• XLogP: -11.37
• TPSA: 960.66 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 44
• Rotatable Bonds: 64
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.14
LogP ≤ 5	-11.37
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	44

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 (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid (CID 135189041) is (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid is C[C@H](CCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C)CSSCC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YFTJKOLSTFBDSO-BMTIKWCDSA-N. The full InChI is InChI=1S/C83H120N24O33S2/c1-36(94-73(131)38-4-8-40(9-5-38)88-26-43-28-93-72-63(97-43)80(138)107-83(86)106-72)3-17-59(120)98-44(12-18-56(117)89-29-50(111)64(125)67(128)53(114)32-108)76(134)101-47(15-21-60(121)122)79(137)100-46(14-20-58(119)91-31-52(113)66(127)69(130)55(116)34-110)77(135)102-48(16-22-61(123)124)78(136)99-45(13-19-57(118)90-30-51(112)65(126)68(129)54(115)33-109)75(133)95-37(2)35-142-141-24-23-49(81(139)140)103-74(132)39-6-10-41(11-7-39)87-25-42-27-92-71-62(96-42)70(84)104-82(85)105-71/h4-11,27-28,36-37,44-55,64-69,87-88,108-116,125-130H,3,12-26,29-35H2,1-2H3,(H,89,117)(H,90,118)(H,91,119)(H,94,131)(H,95,133)(H,98,120)(H,99,136)(H,100,137)(H,101,134)(H,102,135)(H,103,132)(H,121,122)(H,123,124)(H,139,140)(H4,84,85,92,104,105)(H3,86,93,106,107,138)/t36-,37-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,64-,65-,66-,67-,68-,69-/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2046.14 g/mol, XLogP of -11.37, 64 rotatable bonds, 35 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]disulfanyl]propan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 135189041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).