5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide

C30H32N6O7 — CID 71625223

IUPAC5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide
SMILESCCc1c2c(nc3ccc(OCc4cn(CCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C30H32N6O7/c1-3-19-20-11-18(42-15-17-13-35(34-32-17)10-6-5-7-26(37)33-41)8-9-24(20)31-27-21(19)14-36-25(27)12-23-22(28(36)38)16-43-29(39)30(23,40)4-2/h8-9,11-13,40-41H,3-7,10,14-16H2,1-2H3,(H,33,37)/t30-/m0/s1
InChIKeyKPNSLEXTFXUFST-PMERELPUSA-N
MW588.62 g/mol
LogP2.49
Rot. Bonds10

About 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide

5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide (PubChem CID 71625223) has the molecular formula C30H32N6O7 and a molecular weight of 588.62 g/mol. Its IUPAC name is 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide
PubChem CID71625223
Molecular FormulaC30H32N6O7
Molecular Weight588.62 g/mol
Exact Mass588.23
IUPAC Name5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide
SMILESCCc1c2c(nc3ccc(OCc4cn(CCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C30H32N6O7/c1-3-19-20-11-18(42-15-17-13-35(34-32-17)10-6-5-7-26(37)33-41)8-9-24(20)31-27-21(19)14-36-25(27)12-23-22(28(36)38)16-43-29(39)30(23,40)4-2/h8-9,11-13,40-41H,3-7,10,14-16H2,1-2H3,(H,33,37)/t30-/m0/s1
InChIKeyKPNSLEXTFXUFST-PMERELPUSA-N
XLogP2.49
TPSA170.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 52.49
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 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide?
The IUPAC name of 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide (CID 71625223) is 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide.
What is the SMILES notation for 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide?
The canonical SMILES for 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide is CCc1c2c(nc3ccc(OCc4cn(CCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide?
The InChIKey is KPNSLEXTFXUFST-PMERELPUSA-N. The full InChI is InChI=1S/C30H32N6O7/c1-3-19-20-11-18(42-15-17-13-35(34-32-17)10-6-5-7-26(37)33-41)8-9-24(20)31-27-21(19)14-36-25(27)12-23-22(28(36)38)16-43-29(39)30(23,40)4-2/h8-9,11-13,40-41H,3-7,10,14-16H2,1-2H3,(H,33,37)/t30-/m0/s1.
What are the key properties of 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide?
5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide has a molecular weight of 588.62 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-hydroxypentanamide is sourced from PubChem (CID 71625223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).