(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

C38H48N8O10S — CID 58582814

IUPAC(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCCCNC(=O)c2ccc(N/N=C/c3ccccc3SOOO)nc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C38H48N8O10S/c1-24(2)19-30-29(37(50)46-52)8-5-18-54-28-13-10-25(11-14-28)20-31(44-36(30)49)38(51)42-23-34(47)39-16-6-17-40-35(48)27-12-15-33(41-21-27)45-43-22-26-7-3-4-9-32(26)57-56-55-53/h3-4,7,9-15,21-22,24,29-31,52-53H,5-6,8,16-20,23H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,51)(H,44,49)(H,46,50)/b43-22+/t29-,30+,31-/m0/s1
InChIKeyALJRYYKBGYMFEG-YBZVWCNBSA-N
MW808.91 g/mol
LogP2.99
Rot. Bonds17

About (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide

(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (PubChem CID 58582814) has the molecular formula C38H48N8O10S and a molecular weight of 808.91 g/mol. Its IUPAC name is (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide.

Molecular Properties

Compound Name(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
PubChem CID58582814
Molecular FormulaC38H48N8O10S
Molecular Weight808.91 g/mol
Exact Mass808.32
IUPAC Name(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCCCNC(=O)c2ccc(N/N=C/c3ccccc3SOOO)nc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C38H48N8O10S/c1-24(2)19-30-29(37(50)46-52)8-5-18-54-28-13-10-25(11-14-28)20-31(44-36(30)49)38(51)42-23-34(47)39-16-6-17-40-35(48)27-12-15-33(41-21-27)45-43-22-26-7-3-4-9-32(26)57-56-55-53/h3-4,7,9-15,21-22,24,29-31,52-53H,5-6,8,16-20,23H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,51)(H,44,49)(H,46,50)/b43-22+/t29-,30+,31-/m0/s1
InChIKeyALJRYYKBGYMFEG-YBZVWCNBSA-N
XLogP2.99
TPSA250.93 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.91
LogP ≤ 52.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The IUPAC name of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide (CID 58582814) is (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-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)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The canonical SMILES for (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCCCNC(=O)c2ccc(N/N=C/c3ccccc3SOOO)nc2)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
The InChIKey is ALJRYYKBGYMFEG-YBZVWCNBSA-N. The full InChI is InChI=1S/C38H48N8O10S/c1-24(2)19-30-29(37(50)46-52)8-5-18-54-28-13-10-25(11-14-28)20-31(44-36(30)49)38(51)42-23-34(47)39-16-6-17-40-35(48)27-12-15-33(41-21-27)45-43-22-26-7-3-4-9-32(26)57-56-55-53/h3-4,7,9-15,21-22,24,29-31,52-53H,5-6,8,16-20,23H2,1-2H3,(H,39,47)(H,40,48)(H,41,45)(H,42,51)(H,44,49)(H,46,50)/b43-22+/t29-,30+,31-/m0/s1.
What are the key properties of (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide?
(6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide has a molecular weight of 808.91 g/mol, XLogP of 2.99, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,10S)-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-10-N-[2-oxo-2-[3-[[6-[(2E)-2-[[2-(trioxidanylsulfanyl)phenyl]methylidene]hydrazinyl]pyridine-3-carbonyl]amino]propylamino]ethyl]-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide is sourced from PubChem (CID 58582814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).