[(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate

C27H29N5O7 — CID 69034401

IUPAC[(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2NCCCN(C)C
InChIInChI=1S/C27H29N5O7/c1-5-27(39-15(2)33)18-12-21-23-16(13-31(21)25(34)17(18)14-38-26(27)35)24(28-10-7-11-30(3)4)22-19(29-23)8-6-9-20(22)32(36)37/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3,(H,28,29)/t27-/m0/s1
InChIKeyBGHNAQKFRPIOHR-MHZLTWQESA-N
MW535.56 g/mol
LogP2.92
Rot. Bonds8

About [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate

[(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate (PubChem CID 69034401) has the molecular formula C27H29N5O7 and a molecular weight of 535.56 g/mol. Its IUPAC name is [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate.

Molecular Properties

Compound Name[(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate
PubChem CID69034401
Molecular FormulaC27H29N5O7
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC Name[(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate
SMILESCC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2NCCCN(C)C
InChIInChI=1S/C27H29N5O7/c1-5-27(39-15(2)33)18-12-21-23-16(13-31(21)25(34)17(18)14-38-26(27)35)24(28-10-7-11-30(3)4)22-19(29-23)8-6-9-20(22)32(36)37/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3,(H,28,29)/t27-/m0/s1
InChIKeyBGHNAQKFRPIOHR-MHZLTWQESA-N
XLogP2.92
TPSA145.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(19S)-8-amino-10-[3-(dimethylamino)propylamino]-19-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;hydrochloride
CID 69033055
[(19R)-10,19-diethyl-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 167261096
[(10S)-22-(chloromethyl)-10-ethyl-23-(3-methylbutyl)-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
CID 69035146
[(10S)-23-(3,3-dimethylbutyl)-10-ethyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
CID 21054583
[(10S)-10-ethyl-5,9-dioxo-23-(2-phenylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
CID 69034398
[(19S)-19-ethyl-8-nitro-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] benzoate;tungsten
CID 59954856
[(10S)-10-ethyl-23-[2-(4-fluorophenyl)ethyl]-22-methyl-5,9-dioxo-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl] acetate
CID 69038854
[(19S)-8-[(dimethylamino)methyl]-19-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] acetate
CID 139394810
[(19S)-19-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] 3-methyl-5-nitrobenzoate
CID 59896530
[(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
[(19S)-19-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] 2-acetamidoacetate
CID 11719289
19-[(Z)-but-2-en-2-yl]oxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 155711087

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate?
The IUPAC name of [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate (CID 69034401) is [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate.
What is the SMILES notation for [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate?
The canonical SMILES for [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate is CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc([N+](=O)[O-])c1c2NCCCN(C)C.
What is the InChIKey of [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate?
The InChIKey is BGHNAQKFRPIOHR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N5O7/c1-5-27(39-15(2)33)18-12-21-23-16(13-31(21)25(34)17(18)14-38-26(27)35)24(28-10-7-11-30(3)4)22-19(29-23)8-6-9-20(22)32(36)37/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3,(H,28,29)/t27-/m0/s1.
What are the key properties of [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate?
[(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate has a molecular weight of 535.56 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10-[3-(dimethylamino)propylamino]-19-ethyl-8-nitro-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] acetate is sourced from PubChem (CID 69034401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).