[4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate

C33H30N4O8 — CID 158883522

IUPAC[4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate
SMILESCC[C@@]1(OC(=O)OCc2ccc(CC(=O)[C@H](N)CC(N)=O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C33H30N4O8/c1-2-33(45-32(42)44-16-19-9-7-18(8-10-19)11-27(38)24(34)14-28(35)39)23-13-26-29-21(12-20-5-3-4-6-25(20)36-29)15-37(26)30(40)22(23)17-43-31(33)41/h3-10,12-13,24H,2,11,14-17,34H2,1H3,(H2,35,39)/t24-,33+/m1/s1
InChIKeyCLNKISBWFFQIMX-IANOAQMISA-N
MW610.62 g/mol
LogP2.76
Rot. Bonds9

About [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate

[4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate (PubChem CID 158883522) has the molecular formula C33H30N4O8 and a molecular weight of 610.62 g/mol. Its IUPAC name is [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate.

Molecular Properties

Compound Name[4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate
PubChem CID158883522
Molecular FormulaC33H30N4O8
Molecular Weight610.62 g/mol
Exact Mass610.21
IUPAC Name[4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate
SMILESCC[C@@]1(OC(=O)OCc2ccc(CC(=O)[C@H](N)CC(N)=O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C33H30N4O8/c1-2-33(45-32(42)44-16-19-9-7-18(8-10-19)11-27(38)24(34)14-28(35)39)23-13-26-29-21(12-20-5-3-4-6-25(20)36-29)15-37(26)30(40)22(23)17-43-31(33)41/h3-10,12-13,24H,2,11,14-17,34H2,1H3,(H2,35,39)/t24-,33+/m1/s1
InChIKeyCLNKISBWFFQIMX-IANOAQMISA-N
XLogP2.76
TPSA182.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate with MolForge

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Related Compounds

(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) (2S)-2-aminopropanoate
CID 174382040
[(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-sulfanylethyl carbonate
CID 148765894
[(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] (2R)-2-methylbutanoate
CID 71197661
4-O-tert-butyl 1-O-[(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-aminobutanedioate
CID 58041479
4-amino-5-[[(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]oxy]-5-oxopentanoic acid;hydrochloride
CID 11969672
(19S)-19-aminooxy-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 70322366
19-aminooxy-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 15663441
(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) (2S)-2-[acetyl(methyl)amino]-2-aminoacetate;hydrochloride
CID 67041091
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
[(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
[(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-[2-[2-[[(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]oxy]-2-oxoethoxy]ethoxy]acetate
CID 10463223
[(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] 4-bromobutanoate
CID 16662974

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate?
The IUPAC name of [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate (CID 158883522) is [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate.
What is the SMILES notation for [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate?
The canonical SMILES for [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate is CC[C@@]1(OC(=O)OCc2ccc(CC(=O)[C@H](N)CC(N)=O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate?
The InChIKey is CLNKISBWFFQIMX-IANOAQMISA-N. The full InChI is InChI=1S/C33H30N4O8/c1-2-33(45-32(42)44-16-19-9-7-18(8-10-19)11-27(38)24(34)14-28(35)39)23-13-26-29-21(12-20-5-3-4-6-25(20)36-29)15-37(26)30(40)22(23)17-43-31(33)41/h3-10,12-13,24H,2,11,14-17,34H2,1H3,(H2,35,39)/t24-,33+/m1/s1.
What are the key properties of [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate?
[4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate has a molecular weight of 610.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3,5-diamino-2,5-dioxopentyl]phenyl]methyl [(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] carbonate is sourced from PubChem (CID 158883522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).