7-[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-hydroxyheptanamide

C32H36N6O7 — CID 71625225

IUPAC7-[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-hydroxyheptanamide
SMILESCCc1c2c(nc3ccc(OCc4cn(CCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C32H36N6O7/c1-3-21-22-13-20(44-17-19-15-37(36-34-19)12-8-6-5-7-9-28(39)35-43)10-11-26(22)33-29-23(21)16-38-27(29)14-25-24(30(38)40)18-45-31(41)32(25,42)4-2/h10-11,13-15,42-43H,3-9,12,16-18H2,1-2H3,(H,35,39)/t32-/m0/s1
InChIKeySZVAVGPGKWOHGK-YTTGMZPUSA-N
MW616.68 g/mol
LogP3.27
Rot. Bonds12

About 7-[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-hydroxyheptanamide

7-[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-hydroxyheptanamide (PubChem CID 71625225) has the molecular formula C32H36N6O7 and a molecular weight of 616.68 g/mol. Its IUPAC name is 7-[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-hydroxyheptanamide.

Molecular Properties

Compound Name7-[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-hydroxyheptanamide
PubChem CID71625225
Molecular FormulaC32H36N6O7
Molecular Weight616.68 g/mol
Exact Mass616.26
IUPAC Name7-[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-hydroxyheptanamide
SMILESCCc1c2c(nc3ccc(OCc4cn(CCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C32H36N6O7/c1-3-21-22-13-20(44-17-19-15-37(36-34-19)12-8-6-5-7-9-28(39)35-43)10-11-26(22)33-29-23(21)16-38-27(29)14-25-24(30(38)40)18-45-31(41)32(25,42)4-2/h10-11,13-15,42-43H,3-9,12,16-18H2,1-2H3,(H,35,39)/t32-/m0/s1
InChIKeySZVAVGPGKWOHGK-YTTGMZPUSA-N
XLogP3.27
TPSA170.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 53.27
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)-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-hydroxyheptanamide?
The IUPAC name of 7-[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-hydroxyheptanamide (CID 71625225) is 7-[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-hydroxyheptanamide.
What is the SMILES notation for 7-[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-hydroxyheptanamide?
The canonical SMILES for 7-[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-hydroxyheptanamide is CCc1c2c(nc3ccc(OCc4cn(CCCCCCC(=O)NO)nn4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of 7-[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-hydroxyheptanamide?
The InChIKey is SZVAVGPGKWOHGK-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H36N6O7/c1-3-21-22-13-20(44-17-19-15-37(36-34-19)12-8-6-5-7-9-28(39)35-43)10-11-26(22)33-29-23(21)16-38-27(29)14-25-24(30(38)40)18-45-31(41)32(25,42)4-2/h10-11,13-15,42-43H,3-9,12,16-18H2,1-2H3,(H,35,39)/t32-/m0/s1.
What are the key properties of 7-[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-hydroxyheptanamide?
7-[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-hydroxyheptanamide has a molecular weight of 616.68 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[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-hydroxyheptanamide is sourced from PubChem (CID 71625225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).