[(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate

C34H44ClN15O5 — CID 130371889

About [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate

[(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate (PubChem CID 130371889) has the molecular formula C34H44ClN15O5 and a molecular weight of 778.28 g/mol. Its IUPAC name is [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate
• PubChem CID: 130371889
• Molecular Formula: C34H44ClN15O5
• Molecular Weight: 778.28 g/mol
• Exact Mass: 777.33
• IUPAC Name: [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)C(COC(=O)/C(=N/C(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C34H44ClN15O5/c1-5-41-28-29-43-15-21(14-37)50(29)48-33(47-28)44-24-11-19(13-36)12-25(26(24)35)49-10-8-23(45-34(53)54-4)20(16-49)17-55-31(52)27(18(2)3)46-30(51)22(38)7-6-9-42-32(39)40/h11-12,15,18,20,22-23H,5-10,16-17,38H2,1-4H3,(H,45,53)(H4,39,40,42)(H2,41,44,47,48)/b46-27+/t20?,22-,23+/m0/s1
• InChIKey: WQPQGXVTBRWGIG-KVDMWTCGSA-N
• XLogP: 1.80
• TPSA: 302.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.28
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate?

The IUPAC name of [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate (CID 130371889) is [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate.

What is the SMILES notation for [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate?

The canonical SMILES for [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate is CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)C(COC(=O)/C(=N/C(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate?

The InChIKey is WQPQGXVTBRWGIG-KVDMWTCGSA-N. The full InChI is InChI=1S/C34H44ClN15O5/c1-5-41-28-29-43-15-21(14-37)50(29)48-33(47-28)44-24-11-19(13-36)12-25(26(24)35)49-10-8-23(45-34(53)54-4)20(16-49)17-55-31(52)27(18(2)3)46-30(51)22(38)7-6-9-42-32(39)40/h11-12,15,18,20,22-23H,5-10,16-17,38H2,1-4H3,(H,45,53)(H4,39,40,42)(H2,41,44,47,48)/b46-27+/t20?,22-,23+/m0/s1.

What are the key properties of [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate?

[(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate has a molecular weight of 778.28 g/mol, XLogP of 1.80, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]methyl 2-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate is sourced from PubChem (CID 130371889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).