5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid

C78H115N15O38S4 — CID 134458266

About 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid

5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 134458266) has the molecular formula C78H115N15O38S4 and a molecular weight of 1999.11 g/mol. Its IUPAC name is 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 134458266
• Molecular Formula: C78H115N15O38S4
• Molecular Weight: 1999.11 g/mol
• Exact Mass: 1997.64
• IUPAC Name: 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)OCCSSCC(NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(=O)CCSSCCOC(N)=O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C78H115N15O38S4/c1-2-22-93(32-37-3-8-41-40(28-37)69(119)92-77(79)91-41)39-6-4-38(5-7-39)68(118)89-47(75(125)126)14-20-61(111)130-23-26-134-135-36-48(76(127)128)90-74(124)44(11-17-57(105)83-31-51(99)64(114)67(117)54(102)35-96)86-73(123)46(13-19-60(109)110)88-71(121)43(10-16-56(104)82-30-50(98)63(113)66(116)53(101)34-95)85-72(122)45(12-18-59(107)108)87-70(120)42(84-58(106)21-25-132-133-27-24-131-78(80)129)9-15-55(103)81-29-49(97)62(112)65(115)52(100)33-94/h1,3-8,28,42-54,62-67,94-102,112-117H,9-27,29-36H2,(H2,80,129)(H,81,103)(H,82,104)(H,83,105)(H,84,106)(H,85,122)(H,86,123)(H,87,120)(H,88,121)(H,89,118)(H,90,124)(H,107,108)(H,109,110)(H,125,126)(H,127,128)(H3,79,91,92,119)
• InChIKey: HPQKFKNBFSBRNK-UHFFFAOYSA-N
• XLogP: -11.38
• TPSA: 897.28 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 41
• Rotatable Bonds: 68
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.11
LogP ≤ 5	-11.38
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 134458266) is 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)OCCSSCC(NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)NCC(O)C(O)C(O)C(O)CO)NC(=O)CCSSCCOC(N)=O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HPQKFKNBFSBRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H115N15O38S4/c1-2-22-93(32-37-3-8-41-40(28-37)69(119)92-77(79)91-41)39-6-4-38(5-7-39)68(118)89-47(75(125)126)14-20-61(111)130-23-26-134-135-36-48(76(127)128)90-74(124)44(11-17-57(105)83-31-51(99)64(114)67(117)54(102)35-96)86-73(123)46(13-19-60(109)110)88-71(121)43(10-16-56(104)82-30-50(98)63(113)66(116)53(101)34-95)85-72(122)45(12-18-59(107)108)87-70(120)42(84-58(106)21-25-132-133-27-24-131-78(80)129)9-15-55(103)81-29-49(97)62(112)65(115)52(100)33-94/h1,3-8,28,42-54,62-67,94-102,112-117H,9-27,29-36H2,(H2,80,129)(H,81,103)(H,82,104)(H,83,105)(H,84,106)(H,85,122)(H,86,123)(H,87,120)(H,88,121)(H,89,118)(H,90,124)(H,107,108)(H,109,110)(H,125,126)(H,127,128)(H3,79,91,92,119).

What are the key properties of 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1999.11 g/mol, XLogP of -11.38, 68 rotatable bonds, 32 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[1-[[1-[[2-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]-1-carboxyethyl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentan-2-yl]amino]-4-[[2-[3-(2-carbamoyloxyethyldisulfanyl)propanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134458266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).