6-[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-hydroxyhexanamide

C31H34N6O7 — CID 71625224

IUPAC6-[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-hydroxyhexanamide
SMILESCCc1c2c(nc3ccc(OCc4cn(CCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C31H34N6O7/c1-3-20-21-12-19(43-16-18-14-36(35-33-18)11-7-5-6-8-27(38)34-42)9-10-25(21)32-28-22(20)15-37-26(28)13-24-23(29(37)39)17-44-30(40)31(24,41)4-2/h9-10,12-14,41-42H,3-8,11,15-17H2,1-2H3,(H,34,38)/t31-/m0/s1
InChIKeyDOASHSIQTDJOIL-HKBQPEDESA-N
MW602.65 g/mol
LogP2.88
Rot. Bonds11

About 6-[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-hydroxyhexanamide

6-[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-hydroxyhexanamide (PubChem CID 71625224) has the molecular formula C31H34N6O7 and a molecular weight of 602.65 g/mol. Its IUPAC name is 6-[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-hydroxyhexanamide.

Molecular Properties

Compound Name6-[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-hydroxyhexanamide
PubChem CID71625224
Molecular FormulaC31H34N6O7
Molecular Weight602.65 g/mol
Exact Mass602.25
IUPAC Name6-[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-hydroxyhexanamide
SMILESCCc1c2c(nc3ccc(OCc4cn(CCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C31H34N6O7/c1-3-20-21-12-19(43-16-18-14-36(35-33-18)11-7-5-6-8-27(38)34-42)9-10-25(21)32-28-22(20)15-37-26(28)13-24-23(29(37)39)17-44-30(40)31(24,41)4-2/h9-10,12-14,41-42H,3-8,11,15-17H2,1-2H3,(H,34,38)/t31-/m0/s1
InChIKeyDOASHSIQTDJOIL-HKBQPEDESA-N
XLogP2.88
TPSA170.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 52.88
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'}

Analyze 6-[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-hydroxyhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[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-hydroxyhexanamide?
The IUPAC name of 6-[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-hydroxyhexanamide (CID 71625224) is 6-[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-hydroxyhexanamide.
What is the SMILES notation for 6-[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-hydroxyhexanamide?
The canonical SMILES for 6-[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-hydroxyhexanamide is CCc1c2c(nc3ccc(OCc4cn(CCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of 6-[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-hydroxyhexanamide?
The InChIKey is DOASHSIQTDJOIL-HKBQPEDESA-N. The full InChI is InChI=1S/C31H34N6O7/c1-3-20-21-12-19(43-16-18-14-36(35-33-18)11-7-5-6-8-27(38)34-42)9-10-25(21)32-28-22(20)15-37-26(28)13-24-23(29(37)39)17-44-30(40)31(24,41)4-2/h9-10,12-14,41-42H,3-8,11,15-17H2,1-2H3,(H,34,38)/t31-/m0/s1.
What are the key properties of 6-[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-hydroxyhexanamide?
6-[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-hydroxyhexanamide has a molecular weight of 602.65 g/mol, XLogP of 2.88, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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-hydroxyhexanamide is sourced from PubChem (CID 71625224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).