2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid

C34H39N3O9 — CID 123164638

IUPAC2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid
SMILESCCCCCCC(NC(=O)CCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)C(=O)O
InChIInChI=1S/C34H39N3O9/c1-4-7-8-9-10-26(32(42)43)35-28(39)13-14-29(40)46-34(6-3)24-16-27-30-22(17-37(27)31(41)23(24)18-45-33(34)44)20(5-2)21-15-19(38)11-12-25(21)36-30/h11-12,15-16,26,38H,4-10,13-14,17-18H2,1-3H3,(H,35,39)(H,42,43)
InChIKeyUZSYUEIBSBGIKF-UHFFFAOYSA-N
MW633.70 g/mol
LogP4.22
Rot. Bonds13

About 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid

2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid (PubChem CID 123164638) has the molecular formula C34H39N3O9 and a molecular weight of 633.70 g/mol. Its IUPAC name is 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid.

Molecular Properties

Compound Name2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid
PubChem CID123164638
Molecular FormulaC34H39N3O9
Molecular Weight633.70 g/mol
Exact Mass633.27
IUPAC Name2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid
SMILESCCCCCCC(NC(=O)CCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)C(=O)O
InChIInChI=1S/C34H39N3O9/c1-4-7-8-9-10-26(32(42)43)35-28(39)13-14-29(40)46-34(6-3)24-16-27-30-22(17-37(27)31(41)23(24)18-45-33(34)44)20(5-2)21-15-19(38)11-12-25(21)36-30/h11-12,15-16,26,38H,4-10,13-14,17-18H2,1-3H3,(H,35,39)(H,42,43)
InChIKeyUZSYUEIBSBGIKF-UHFFFAOYSA-N
XLogP4.22
TPSA174.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.70
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid 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

2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-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(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid
CID 118593592
2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-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(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]hexanoic acid
CID 118593593
[(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] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate
CID 118593585
[(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] 4-oxohexanoate
CID 58387812
2-[[4-[[(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]oxy]-4-oxobutanoyl]amino]tetradecanoic acid
CID 90148572
[(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
tert-butyl 2-[4-[(19S)-10,19-diethyl-19-[4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxooctan-2-yl]amino]-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]butyl]octanoate
CID 90325253
[(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] 2-(propanoylamino)acetate;molecular hydrogen
CID 143734630
[(19S)-19-dodecanoyloxy-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(9),5,7,10,15(20)-heptaen-7-yl] dodecanoate
CID 11181807
(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) carbonochloridate
CID 90191282
[(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] carbamate
CID 139468397
CID 58291588
CID 58291588

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid?
The IUPAC name of 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid (CID 123164638) is 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid.
What is the SMILES notation for 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid?
The canonical SMILES for 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid is CCCCCCC(NC(=O)CCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC)C(=O)O.
What is the InChIKey of 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid?
The InChIKey is UZSYUEIBSBGIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O9/c1-4-7-8-9-10-26(32(42)43)35-28(39)13-14-29(40)46-34(6-3)24-16-27-30-22(17-37(27)31(41)23(24)18-45-33(34)44)20(5-2)21-15-19(38)11-12-25(21)36-30/h11-12,15-16,26,38H,4-10,13-14,17-18H2,1-3H3,(H,35,39)(H,42,43).
What are the key properties of 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid?
2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid has a molecular weight of 633.70 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(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)oxy]-4-oxobutanoyl]amino]octanoic acid is sourced from PubChem (CID 123164638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).