(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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid

C80H106N16O28S2 — CID 159277180

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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid (PubChem CID 159277180) has the molecular formula C80H106N16O28S2 and a molecular weight of 1803.95 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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid
• PubChem CID: 159277180
• Molecular Formula: C80H106N16O28S2
• Molecular Weight: 1803.95 g/mol
• Exact Mass: 1802.68
• 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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid
• SMILES: CNC(=O)[C@H](CC(=O)O)NC(=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.CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](OC(=O)OCCSSC[C@H](C)C(=O)O)[C@@]2(C)O[C@@H]2/C=C\[C@@H](C)C2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1
• InChI: InChI=1S/C42H57NO13S2.C38H49N15O15/c1-23(16-30-21-51-28(6)43-30)10-9-11-25(3)37(49-8)27(5)32-20-35(55-41(48)50-14-15-57-58-22-26(4)39(45)46)42(7)34(56-42)13-12-24(2)31-17-29(19-36(44)52-31)18-33-38(53-33)40(47)54-32;1-42-31(62)21(11-25(55)56)50-34(65)23(13-27(59)60)51-32(63)19(3-2-10-43-37(39)40)48-33(64)22(12-26(57)58)47-24(54)9-8-20(36(67)68)49-30(61)16-4-6-17(7-5-16)44-14-18-15-45-29-28(46-18)35(66)53-38(41)52-29/h9-13,16,21,24,26-27,29,31-35,37-38H,14-15,17-20,22H2,1-8H3,(H,45,46);4-7,15,19-23,44H,2-3,8-14H2,1H3,(H,42,62)(H,47,54)(H,48,64)(H,49,61)(H,50,65)(H,51,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)(H4,39,40,43)(H3,41,45,52,53,66)/b10-9+,13-12-,23-16+,25-11+;/t24-,26+,27+,29+,31?,32+,33+,34-,35+,37+,38-,42+;19-,20-,21-,22-,23-/m10/s1
• InChIKey: KYLOFLYOCXMRJC-UUCSNPFBSA-N
• XLogP: 2.34
• TPSA: 683.53 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.95
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid (CID 159277180) 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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid is CNC(=O)[C@H](CC(=O)O)NC(=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.CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)[C@@H]1C[C@H](OC(=O)OCCSSC[C@H](C)C(=O)O)[C@@]2(C)O[C@@H]2/C=C\[C@@H](C)C2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1.

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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid?

The InChIKey is KYLOFLYOCXMRJC-UUCSNPFBSA-N. The full InChI is InChI=1S/C42H57NO13S2.C38H49N15O15/c1-23(16-30-21-51-28(6)43-30)10-9-11-25(3)37(49-8)27(5)32-20-35(55-41(48)50-14-15-57-58-22-26(4)39(45)46)42(7)34(56-42)13-12-24(2)31-17-29(19-36(44)52-31)18-33-38(53-33)40(47)54-32;1-42-31(62)21(11-25(55)56)50-34(65)23(13-27(59)60)51-32(63)19(3-2-10-43-37(39)40)48-33(64)22(12-26(57)58)47-24(54)9-8-20(36(67)68)49-30(61)16-4-6-17(7-5-16)44-14-18-15-45-29-28(46-18)35(66)53-38(41)52-29/h9-13,16,21,24,26-27,29,31-35,37-38H,14-15,17-20,22H2,1-8H3,(H,45,46);4-7,15,19-23,44H,2-3,8-14H2,1H3,(H,42,62)(H,47,54)(H,48,64)(H,49,61)(H,50,65)(H,51,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)(H4,39,40,43)(H3,41,45,52,53,66)/b10-9+,13-12-,23-16+,25-11+;/t24-,26+,27+,29+,31?,32+,33+,34-,35+,37+,38-,42+;19-,20-,21-,22-,23-/m10/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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid has a molecular weight of 1803.95 g/mol, XLogP of 2.34, 42 rotatable bonds, 16 hydrogen bond donors, and 32 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-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2R)-3-[2-[[(1S,3S,5R,8S,10S,11R,13R,14E,16R)-8-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-6,19-dioxo-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-en-10-yl]oxycarbonyloxy]ethyldisulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 159277180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).