N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide

C33H42N4O7 — CID 23760389

IUPACN'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide
SMILESCOC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1
InChIInChI=1S/C33H42N4O7/c1-43-24-28-33(27-12-6-4-7-13-27)44-32(41)17-11-3-2-10-16-31(40)37(28)23-26-20-18-25(19-21-26)22-34-35-29(38)14-8-5-9-15-30(39)36-42/h2-4,6-7,12-13,18-22,28,33,42H,5,8-11,14-17,23-24H2,1H3,(H,35,38)(H,36,39)/b3-2+,34-22+/t28-,33-/m0/s1
InChIKeyBVJVODHJSDUMQA-ZONMICCXSA-N
MW606.72 g/mol
LogP4.35
Rot. Bonds13

About N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide

N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide (PubChem CID 23760389) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide
PubChem CID23760389
Molecular FormulaC33H42N4O7
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC NameN'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide
SMILESCOC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1
InChIInChI=1S/C33H42N4O7/c1-43-24-28-33(27-12-6-4-7-13-27)44-32(41)17-11-3-2-10-16-31(40)37(28)23-26-20-18-25(19-21-26)22-34-35-29(38)14-8-5-9-15-30(39)36-42/h2-4,6-7,12-13,18-22,28,33,42H,5,8-11,14-17,23-24H2,1H3,(H,35,38)(H,36,39)/b3-2+,34-22+/t28-,33-/m0/s1
InChIKeyBVJVODHJSDUMQA-ZONMICCXSA-N
XLogP4.35
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide?
The IUPAC name of N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide (CID 23760389) is N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide.
What is the SMILES notation for N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide?
The canonical SMILES for N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide is COC[C@H]1[C@H](c2ccccc2)OC(=O)CC/C=C/CCC(=O)N1Cc1ccc(/C=N/NC(=O)CCCCCC(=O)NO)cc1.
What is the InChIKey of N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide?
The InChIKey is BVJVODHJSDUMQA-ZONMICCXSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-43-24-28-33(27-12-6-4-7-13-27)44-32(41)17-11-3-2-10-16-31(40)37(28)23-26-20-18-25(19-21-26)22-34-35-29(38)14-8-5-9-15-30(39)36-42/h2-4,6-7,12-13,18-22,28,33,42H,5,8-11,14-17,23-24H2,1H3,(H,35,38)(H,36,39)/b3-2+,34-22+/t28-,33-/m0/s1.
What are the key properties of N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide?
N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide has a molecular weight of 606.72 g/mol, XLogP of 4.35, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[(E)-[4-[[(2S,3S,8E)-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-4-yl]methyl]phenyl]methylideneamino]heptanediamide is sourced from PubChem (CID 23760389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).