2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate

C106H110ClN27O34 — CID 123209105

About 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate

2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate (PubChem CID 123209105) has the molecular formula C106H110ClN27O34 and a molecular weight of 2341.65 g/mol. Its IUPAC name is 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate.

Molecular Properties

• Compound Name: 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate
• PubChem CID: 123209105
• Molecular Formula: C106H110ClN27O34
• Molecular Weight: 2341.65 g/mol
• Exact Mass: 2339.74
• IUPAC Name: 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate
• SMILES: CCCCc1nc(Cl)c(C(=O)CC(Cc2ccccc2)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.Cc1nc(C)c2c(OC(=O)NC(COC(=O)OCCCCO[N+](=O)[O-])C(=O)O)cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2n1.Cc1nc(C)c2c(OC(=O)NC(COC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-])cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2n1
• InChI: InChI=1S/C38H41ClN8O9.C36H38N10O14.C32H31N9O11/c1-2-3-16-34-40-36(39)35(45(34)24-27-17-19-28(20-18-27)31-14-7-8-15-32(31)37-41-43-44-42-37)33(48)23-29(22-26-11-5-4-6-12-26)38(49)54-21-10-9-13-30(56-47(52)53)25-55-46(50)51;1-22-31-29(60-35(49)39-28(34(48)55-15-5-7-17-58-45(51)52)21-57-36(50)56-16-6-8-18-59-46(53)54)19-30(47)44(33(31)38-23(2)37-22)20-24-11-13-25(14-12-24)26-9-3-4-10-27(26)32-40-42-43-41-32;1-18-27-25(52-31(45)35-24(30(43)44)17-50-32(46)49-13-5-6-14-51-41(47)48)15-26(42)40(29(27)34-19(2)33-18)16-20-9-11-21(12-10-20)22-7-3-4-8-23(22)28-36-38-39-37-28/h4-8,11-12,14-15,17-20,29-30H,2-3,9-10,13,16,21-25H2,1H3,(H,41,42,43,44);3-4,9-14,19,28H,5-8,15-18,20-21H2,1-2H3,(H,39,49)(H,40,41,42,43);3-4,7-12,15,24H,5-6,13-14,16-17H2,1-2H3,(H,35,45)(H,43,44)(H,36,37,38,39)
• InChIKey: NEBYJZHAAONLNR-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 793.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 59
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2341.65
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate?

The IUPAC name of 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate (CID 123209105) is 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate.

What is the SMILES notation for 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate?

The canonical SMILES for 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate is CCCCc1nc(Cl)c(C(=O)CC(Cc2ccccc2)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.Cc1nc(C)c2c(OC(=O)NC(COC(=O)OCCCCO[N+](=O)[O-])C(=O)O)cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2n1.Cc1nc(C)c2c(OC(=O)NC(COC(=O)OCCCCO[N+](=O)[O-])C(=O)OCCCCO[N+](=O)[O-])cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2n1.

What is the InChIKey of 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate?

The InChIKey is NEBYJZHAAONLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClN8O9.C36H38N10O14.C32H31N9O11/c1-2-3-16-34-40-36(39)35(45(34)24-27-17-19-28(20-18-27)31-14-7-8-15-32(31)37-41-43-44-42-37)33(48)23-29(22-26-11-5-4-6-12-26)38(49)54-21-10-9-13-30(56-47(52)53)25-55-46(50)51;1-22-31-29(60-35(49)39-28(34(48)55-15-5-7-17-58-45(51)52)21-57-36(50)56-16-6-8-18-59-46(53)54)19-30(47)44(33(31)38-23(2)37-22)20-24-11-13-25(14-12-24)26-9-3-4-10-27(26)32-40-42-43-41-32;1-18-27-25(52-31(45)35-24(30(43)44)17-50-32(46)49-13-5-6-14-51-41(47)48)15-26(42)40(29(27)34-19(2)33-18)16-20-9-11-21(12-10-20)22-7-3-4-8-23(22)28-36-38-39-37-28/h4-8,11-12,14-15,17-20,29-30H,2-3,9-10,13,16,21-25H2,1H3,(H,41,42,43,44);3-4,9-14,19,28H,5-8,15-18,20-21H2,1-2H3,(H,39,49)(H,40,41,42,43);3-4,7-12,15,24H,5-6,13-14,16-17H2,1-2H3,(H,35,45)(H,43,44)(H,36,37,38,39).

What are the key properties of 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate?

2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate has a molecular weight of 2341.65 g/mol, XLogP of 13.13, 59 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoic acid;5,6-dinitrooxyhexyl 2-benzyl-4-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4-oxobutanoate;4-nitrooxybutyl 2-[[2,4-dimethyl-7-oxo-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-5-yl]oxycarbonylamino]-3-(4-nitrooxybutoxycarbonyloxy)propanoate is sourced from PubChem (CID 123209105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).