[(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid

C34H33BN4O7 — CID 163524740

IUPAC[(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid
SMILESCCc1c2c(nc3ccc(B(O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@H](N)Cc1cn(C)c2ccccc12
InChIInChI=1S/C34H33BN4O7/c1-4-20-22-13-19(35(43)44)10-11-27(22)37-30-23(20)16-39-29(30)14-25-24(31(39)40)17-45-33(42)34(25,5-2)46-32(41)26(36)12-18-15-38(3)28-9-7-6-8-21(18)28/h6-11,13-15,26,43-44H,4-5,12,16-17,36H2,1-3H3/t26-,34+/m1/s1
InChIKeyDNUGSIACWOAHGU-SFRLIIPVSA-N
MW620.47 g/mol
LogP1.93
Rot. Bonds7

About [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid

[(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid (PubChem CID 163524740) has the molecular formula C34H33BN4O7 and a molecular weight of 620.47 g/mol. Its IUPAC name is [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid.

Molecular Properties

Compound Name[(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid
PubChem CID163524740
Molecular FormulaC34H33BN4O7
Molecular Weight620.47 g/mol
Exact Mass620.24
IUPAC Name[(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid
SMILESCCc1c2c(nc3ccc(B(O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@H](N)Cc1cn(C)c2ccccc12
InChIInChI=1S/C34H33BN4O7/c1-4-20-22-13-19(35(43)44)10-11-27(22)37-30-23(20)16-39-29(30)14-25-24(31(39)40)17-45-33(42)34(25,5-2)46-32(41)26(36)12-18-15-38(3)28-9-7-6-8-21(18)28/h6-11,13-15,26,43-44H,4-5,12,16-17,36H2,1-3H3/t26-,34+/m1/s1
InChIKeyDNUGSIACWOAHGU-SFRLIIPVSA-N
XLogP1.93
TPSA158.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid with MolForge

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Related Compounds

[(19R)-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] (2R)-2-amino-3-(1-methylindol-3-yl)propanoate
CID 163967092
[(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
[(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]boronic acid
CID 77107945
[(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
[(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)-10,19-diethyl-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] 2-aminopropanoate
CID 129137901
(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-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
CID 15390870
[(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] 2-(ethyldisulfanyl)ethyl carbonate
CID 167631649
[(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
[(19S)-19-ethyl-10-(hydroxymethyl)-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] 5-bromopentanoate
CID 58869994

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid?
The IUPAC name of [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid (CID 163524740) is [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid.
What is the SMILES notation for [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid?
The canonical SMILES for [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid is CCc1c2c(nc3ccc(B(O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@H](N)Cc1cn(C)c2ccccc12.
What is the InChIKey of [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid?
The InChIKey is DNUGSIACWOAHGU-SFRLIIPVSA-N. The full InChI is InChI=1S/C34H33BN4O7/c1-4-20-22-13-19(35(43)44)10-11-27(22)37-30-23(20)16-39-29(30)14-25-24(31(39)40)17-45-33(42)34(25,5-2)46-32(41)26(36)12-18-15-38(3)28-9-7-6-8-21(18)28/h6-11,13-15,26,43-44H,4-5,12,16-17,36H2,1-3H3/t26-,34+/m1/s1.
What are the key properties of [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid?
[(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid has a molecular weight of 620.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]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]boronic acid is sourced from PubChem (CID 163524740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).