(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

C36H52N8O7 — CID 164975757

About (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (PubChem CID 164975757) has the molecular formula C36H52N8O7 and a molecular weight of 708.86 g/mol. Its IUPAC name is (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.

Molecular Properties

• Compound Name: (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
• PubChem CID: 164975757
• Molecular Formula: C36H52N8O7
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.40
• IUPAC Name: (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
• SMILES: Cc1ccc(C(=O)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2Cc3ccc(cc3)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)cn1
• InChI: InChI=1S/C36H52N8O7/c1-22(2)19-28-27(33(47)44-50)7-6-18-51-26-14-11-24(12-15-26)20-30(43-32(28)46)35(49)42-29(8-4-17-40-36(37)38)34(48)39-16-5-9-31(45)25-13-10-23(3)41-21-25/h10-15,21-22,27-30,50H,4-9,16-20H2,1-3H3,(H,39,48)(H,42,49)(H,43,46)(H,44,47)(H4,37,38,40)/t27-,28+,29-,30-/m0/s1
• InChIKey: DTFPYQTZLLHDSL-XJYHXZFBSA-N
• XLogP: 1.69
• TPSA: 240.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?

The IUPAC name of (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (CID 164975757) is (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.

What is the SMILES notation for (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?

The canonical SMILES for (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is Cc1ccc(C(=O)CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2Cc3ccc(cc3)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2)cn1.

What is the InChIKey of (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?

The InChIKey is DTFPYQTZLLHDSL-XJYHXZFBSA-N. The full InChI is InChI=1S/C36H52N8O7/c1-22(2)19-28-27(33(47)44-50)7-6-18-51-26-14-11-24(12-15-26)20-30(43-32(28)46)35(49)42-29(8-4-17-40-36(37)38)34(48)39-16-5-9-31(45)25-13-10-23(3)41-21-25/h10-15,21-22,27-30,50H,4-9,16-20H2,1-3H3,(H,39,48)(H,42,49)(H,43,46)(H,44,47)(H4,37,38,40)/t27-,28+,29-,30-/m0/s1.

What are the key properties of (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?

(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide has a molecular weight of 708.86 g/mol, XLogP of 1.69, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-[[4-(6-methyl-3-pyridinyl)-4-oxobutyl]amino]-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is sourced from PubChem (CID 164975757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).