(2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate

C31H30N4O10 — CID 88935447

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate
SMILESCCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C31H30N4O10/c1-2-17-18-12-16(36)7-8-22(18)33-27-20(17)14-34-23(27)13-19-21(29(34)40)15-43-30(41)28(19)44-31(42)32-11-5-3-4-6-26(39)45-35-24(37)9-10-25(35)38/h7-8,12-13,28,36H,2-6,9-11,14-15H2,1H3,(H,32,42)/t28-/m0/s1
InChIKeyOACXQOYDSRYASB-NDEPHWFRSA-N
MW618.60 g/mol
LogP2.68
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate (PubChem CID 88935447) has the molecular formula C31H30N4O10 and a molecular weight of 618.60 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate
PubChem CID88935447
Molecular FormulaC31H30N4O10
Molecular Weight618.60 g/mol
Exact Mass618.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate
SMILESCCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C31H30N4O10/c1-2-17-18-12-16(36)7-8-22(18)33-27-20(17)14-34-23(27)13-19-21(29(34)40)15-43-30(41)28(19)44-31(42)32-11-5-3-4-6-26(39)45-35-24(37)9-10-25(35)38/h7-8,12-13,28,36H,2-6,9-11,14-15H2,1H3,(H,32,42)/t28-/m0/s1
InChIKeyOACXQOYDSRYASB-NDEPHWFRSA-N
XLogP2.68
TPSA183.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate with MolForge

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Related Compounds

(10-ethyl-7-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-19-yl) pentanoate
CID 130421270
(10-ethyl-7-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-19-yl) 2-aminopropanoate
CID 145053503
[(19S)-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 171621945
[10-ethyl-19-[4-(methylamino)-4-oxobutanoyl]oxy-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] 4-amino-4-oxobutanoate
CID 144678841
(10-ethyl-19-methoxy-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) N-[2-[(5R)-5-(octanoylamino)-3,6-dioxodiazinan-1-yl]ethyl]carbamate
CID 146388893
[(19S)-10-ethyl-7-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-19-yl] [4-[[2-[[2-(2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl carbonate
CID 155257836
(10-ethyl-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) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388811
7-chloro-10-ethyl-19-hydroxy-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)-heptaene-14,18-dione
CID 144894516
ethane;7-ethoxy-10-ethyl-19-hydroxy-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)-heptaene-14,18-dione
CID 178093851
[(19S)-10,19-diethyl-7-methyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 161495388
tert-butyl 2-[[4-[[10-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-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-19-yl]oxy]-4-oxobutanoyl]amino]hexanoate
CID 123990099
[(19S)-10,19-diethyl-7-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-19-yl] hydrogen carbonate
CID 126663211

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate (CID 88935447) is (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3OC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate?
The InChIKey is OACXQOYDSRYASB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30N4O10/c1-2-17-18-12-16(36)7-8-22(18)33-27-20(17)14-34-23(27)13-19-21(29(34)40)15-43-30(41)28(19)44-31(42)32-11-5-3-4-6-26(39)45-35-24(37)9-10-25(35)38/h7-8,12-13,28,36H,2-6,9-11,14-15H2,1H3,(H,32,42)/t28-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate has a molecular weight of 618.60 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(19S)-10-ethyl-7-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-19-yl]oxycarbonylamino]hexanoate is sourced from PubChem (CID 88935447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).