(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid

C70H100N16O22S3 — CID 161250944

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid (PubChem CID 161250944) has the molecular formula C70H100N16O22S3 and a molecular weight of 1613.86 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid
• PubChem CID: 161250944
• Molecular Formula: C70H100N16O22S3
• Molecular Weight: 1613.86 g/mol
• Exact Mass: 1612.64
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)C(C)C(=O)O1)N2CCOC(=O)OCCSSCC(C)C(=O)O.CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C36H56N2O10S3.C34H44N14O12/c1-20-10-9-11-27-28(38(27)12-13-46-35(45)47-14-15-50-51-18-22(3)33(42)43)17-29(21(2)16-26-19-49-25(6)37-26)48-34(44)24(5)32(41)36(7,8)31(40)23(4)30(20)39;1-38-28(55)20(11-23(50)51)46-29(56)18(3-2-10-39-33(35)36)44-30(57)21(12-24(52)53)43-22(49)9-8-19(32(59)60)45-27(54)15-4-6-16(7-5-15)40-13-17-14-41-26-25(42-17)31(58)48-34(37)47-26/h16,19-20,22-24,27-30,32,39,41H,9-15,17-18H2,1-8H3,(H,42,43);4-7,14,18-21,40H,2-3,8-13H2,1H3,(H,38,55)(H,43,49)(H,44,57)(H,45,54)(H,46,56)(H,50,51)(H,52,53)(H,59,60)(H4,35,36,39)(H3,37,41,47,48,58)/b21-16+;/t20-,22?,23+,24?,27+,28-,29-,30-,32-,38?;18-,19-,20-,21-/m00/s1
• InChIKey: VBGKISVWGBPVOU-NERRVIHESA-N
• XLogP: 1.95
• TPSA: 603.94 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.86
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid (CID 161250944) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid is C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)C(C)C(=O)O1)N2CCOC(=O)OCCSSCC(C)C(=O)O.CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid?

The InChIKey is VBGKISVWGBPVOU-NERRVIHESA-N. The full InChI is InChI=1S/C36H56N2O10S3.C34H44N14O12/c1-20-10-9-11-27-28(38(27)12-13-46-35(45)47-14-15-50-51-18-22(3)33(42)43)17-29(21(2)16-26-19-49-25(6)37-26)48-34(44)24(5)32(41)36(7,8)31(40)23(4)30(20)39;1-38-28(55)20(11-23(50)51)46-29(56)18(3-2-10-39-33(35)36)44-30(57)21(12-24(52)53)43-22(49)9-8-19(32(59)60)45-27(54)15-4-6-16(7-5-15)40-13-17-14-41-26-25(42-17)31(58)48-34(37)47-26/h16,19-20,22-24,27-30,32,39,41H,9-15,17-18H2,1-8H3,(H,42,43);4-7,14,18-21,40H,2-3,8-13H2,1H3,(H,38,55)(H,43,49)(H,44,57)(H,45,54)(H,46,56)(H,50,51)(H,52,53)(H,59,60)(H4,35,36,39)(H3,37,41,47,48,58)/b21-16+;/t20-,22?,23+,24?,27+,28-,29-,30-,32-,38?;18-,19-,20-,21-/m00/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid has a molecular weight of 1613.86 g/mol, XLogP of 1.95, 35 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-6,8,8,10,12-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecan-17-yl]ethoxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 161250944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).