7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide

C30H32N6O7 — CID 71625344

IUPAC7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4cn(CCCCCCC(=O)NO)nn4)ccc3nc2-1
InChIInChI=1S/C30H32N6O7/c1-2-30(40)23-13-25-27-19(14-36(25)28(38)22(23)17-43-29(30)39)11-18-12-21(8-9-24(18)31-27)42-16-20-15-35(34-32-20)10-6-4-3-5-7-26(37)33-41/h8-9,11-13,15,40-41H,2-7,10,14,16-17H2,1H3,(H,33,37)/t30-/m0/s1
InChIKeyHNRWFFAFRXKVJM-PMERELPUSA-N
MW588.62 g/mol
LogP2.71
Rot. Bonds11

About 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide

7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide (PubChem CID 71625344) has the molecular formula C30H32N6O7 and a molecular weight of 588.62 g/mol. Its IUPAC name is 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide
PubChem CID71625344
Molecular FormulaC30H32N6O7
Molecular Weight588.62 g/mol
Exact Mass588.23
IUPAC Name7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4cn(CCCCCCC(=O)NO)nn4)ccc3nc2-1
InChIInChI=1S/C30H32N6O7/c1-2-30(40)23-13-25-27-19(14-36(25)28(38)22(23)17-43-29(30)39)11-18-12-21(8-9-24(18)31-27)42-16-20-15-35(34-32-20)10-6-4-3-5-7-26(37)33-41/h8-9,11-13,15,40-41H,2-7,10,14,16-17H2,1H3,(H,33,37)/t30-/m0/s1
InChIKeyHNRWFFAFRXKVJM-PMERELPUSA-N
XLogP2.71
TPSA170.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide (CID 71625344) is 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCc4cn(CCCCCCC(=O)NO)nn4)ccc3nc2-1.
What is the InChIKey of 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is HNRWFFAFRXKVJM-PMERELPUSA-N. The full InChI is InChI=1S/C30H32N6O7/c1-2-30(40)23-13-25-27-19(14-36(25)28(38)22(23)17-43-29(30)39)11-18-12-21(8-9-24(18)31-27)42-16-20-15-35(34-32-20)10-6-4-3-5-7-26(37)33-41/h8-9,11-13,15,40-41H,2-7,10,14,16-17H2,1H3,(H,33,37)/t30-/m0/s1.
What are the key properties of 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide?
7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 588.62 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 71625344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).