2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane

C67H91N15O24S2 — CID 160855868

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane (PubChem CID 160855868) has the molecular formula C67H91N15O24S2 and a molecular weight of 1554.68 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane
• PubChem CID: 160855868
• Molecular Formula: C67H91N15O24S2
• Molecular Weight: 1554.68 g/mol
• Exact Mass: 1553.58
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane
• SMILES: C.CCC(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)OC)C(=O)NC(CSSCCOC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21)C(=O)O.CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C48H68N8O20S2.C18H19N7O4.CH4/c1-4-35(60)52-29(18-36(61)62)41(67)53-28(6-5-13-51-45(49)50)40(66)54-30(19-37(63)64)42(68)55-31(20-38(65)74-3)43(69)56-32(44(70)71)22-78-77-15-14-75-46(72)76-21-34(59)48(73)12-10-25-26-8-7-23-16-24(57)9-11-47(23,2)39(26)33(58)17-27(25)48;1-2-12(17(28)29)23-15(26)9-3-5-10(6-4-9)20-7-11-8-21-14-13(22-11)16(27)25-18(19)24-14;/h9,11,16,25-33,39,58,73H,4-8,10,12-15,17-22H2,1-3H3,(H,52,60)(H,53,67)(H,54,66)(H,55,68)(H,56,69)(H,61,62)(H,63,64)(H,70,71)(H4,49,50,51);3-6,8,12,20H,2,7H2,1H3,(H,23,26)(H,28,29)(H3,19,21,24,25,27);1H4
• InChIKey: SJVPSTSNPUDDMF-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 634.21 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.68
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane (CID 160855868) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane is C.CCC(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)OC)C(=O)NC(CSSCCOC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21)C(=O)O.CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane?

The InChIKey is SJVPSTSNPUDDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N8O20S2.C18H19N7O4.CH4/c1-4-35(60)52-29(18-36(61)62)41(67)53-28(6-5-13-51-45(49)50)40(66)54-30(19-37(63)64)42(68)55-31(20-38(65)74-3)43(69)56-32(44(70)71)22-78-77-15-14-75-46(72)76-21-34(59)48(73)12-10-25-26-8-7-23-16-24(57)9-11-47(23,2)39(26)33(58)17-27(25)48;1-2-12(17(28)29)23-15(26)9-3-5-10(6-4-9)20-7-11-8-21-14-13(22-11)16(27)25-18(19)24-14;/h9,11,16,25-33,39,58,73H,4-8,10,12-15,17-22H2,1-3H3,(H,52,60)(H,53,67)(H,54,66)(H,55,68)(H,56,69)(H,61,62)(H,63,64)(H,70,71)(H4,49,50,51);3-6,8,12,20H,2,7H2,1H3,(H,23,26)(H,28,29)(H3,19,21,24,25,27);1H4.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane has a molecular weight of 1554.68 g/mol, XLogP of -0.67, 37 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;4-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-[2-[2-(11,17-dihydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonyloxyethyldisulfanyl]ethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid;methane is sourced from PubChem (CID 160855868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).