(2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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

C71H100N14O22S3 — CID 159189166

About (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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 159189166) has the molecular formula C71H100N14O22S3 and a molecular weight of 1597.86 g/mol. Its IUPAC name is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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: 159189166
• Molecular Formula: C71H100N14O22S3
• Molecular Weight: 1597.86 g/mol
• Exact Mass: 1596.63
• IUPAC Name: (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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)CC(=O)O1)N2CCOC(=O)OCCSSCC(C)C(=O)O.CNC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C36H46N12O12.C35H54N2O10S3/c1-40-30(55)19(14-27(53)54)12-25(50)23(3-2-10-41-35(37)38)45-32(57)18(13-26(51)52)11-22(49)8-9-24(34(59)60)46-31(56)17-4-6-20(7-5-17)42-15-21-16-43-29-28(44-21)33(58)48-36(39)47-29;1-20-9-8-10-26-27(37(26)11-12-45-34(44)46-13-14-49-50-18-22(3)33(42)43)16-28(21(2)15-25-19-48-24(5)36-25)47-30(39)17-29(38)35(6,7)32(41)23(4)31(20)40/h4-7,16,18-19,23-24,42H,2-3,8-15H2,1H3,(H,40,55)(H,45,57)(H,46,56)(H,51,52)(H,53,54)(H,59,60)(H4,37,38,41)(H3,39,43,47,48,58);15,19-20,22-23,26-29,31,38,40H,8-14,16-18H2,1-7H3,(H,42,43)/b;21-15+/t18-,19-,23-,24-;20-,22?,23+,26+,27-,28-,29-,31-,37?/m00/s1
• InChIKey: KNWFJFUMDUMMPR-UJWNVQFCSA-N
• XLogP: 3.88
• TPSA: 579.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.86
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	14
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,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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 159189166) is (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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)CC(=O)O1)N2CCOC(=O)OCCSSCC(C)C(=O)O.CNC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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 KNWFJFUMDUMMPR-UJWNVQFCSA-N. The full InChI is InChI=1S/C36H46N12O12.C35H54N2O10S3/c1-40-30(55)19(14-27(53)54)12-25(50)23(3-2-10-41-35(37)38)45-32(57)18(13-26(51)52)11-22(49)8-9-24(34(59)60)46-31(56)17-4-6-20(7-5-17)42-15-21-16-43-29-28(44-21)33(58)48-36(39)47-29;1-20-9-8-10-26-27(37(26)11-12-45-34(44)46-13-14-49-50-18-22(3)33(42)43)16-28(21(2)15-25-19-48-24(5)36-25)47-30(39)17-29(38)35(6,7)32(41)23(4)31(20)40/h4-7,16,18-19,23-24,42H,2-3,8-15H2,1H3,(H,40,55)(H,45,57)(H,46,56)(H,51,52)(H,53,54)(H,59,60)(H4,37,38,41)(H3,39,43,47,48,58);15,19-20,22-23,26-29,31,38,40H,8-14,16-18H2,1-7H3,(H,42,43)/b;21-15+/t18-,19-,23-,24-;20-,22?,23+,26+,27-,28-,29-,31-,37?/m00/s1.

What are the key properties of (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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 1597.86 g/mol, XLogP of 3.88, 37 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[[(4S,7S)-7-(carboxymethyl)-1-(diaminomethylideneamino)-8-(methylamino)-5,8-dioxooctan-4-yl]carbamoyl]-5-oxononanedioic acid;3-[2-[2-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-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 159189166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).