ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate

C26H25N3O7 — CID 70533758

IUPACethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C26H25N3O7/c1-4-26(34)17-10-19-21-15(11-29(19)23(31)16(17)12-36-25(26)33)20(14-8-6-7-9-18(14)28-21)22(30)27-13(3)24(32)35-5-2/h6-10,13,34H,4-5,11-12H2,1-3H3,(H,27,30)/t13?,26-/m0/s1
InChIKeyARTNKRHLKQEBGC-WITSZWNQSA-N
MW491.50 g/mol
LogP1.76
Rot. Bonds5

About ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate

ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate (PubChem CID 70533758) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate
PubChem CID70533758
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Nameethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C26H25N3O7/c1-4-26(34)17-10-19-21-15(11-29(19)23(31)16(17)12-36-25(26)33)20(14-8-6-7-9-18(14)28-21)22(30)27-13(3)24(32)35-5-2/h6-10,13,34H,4-5,11-12H2,1-3H3,(H,27,30)/t13?,26-/m0/s1
InChIKeyARTNKRHLKQEBGC-WITSZWNQSA-N
XLogP1.76
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate with MolForge

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Related Compounds

(19S)-19-ethyl-19-hydroxy-10-propanoyl-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 15406058
(19S)-19-ethyl-19-hydroxy-10-(3-methoxypropyl)-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 171408325
propan-2-yl 19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carboximidate
CID 174671572
N-[(1S)-1-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propyl]acetamide
CID 172508634
benzyl 19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carboximidate
CID 174671573
(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-19-hydroxy-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 15916820
(19S)-19-ethyl-19-hydroxy-10-triethylsilyl-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 15481511
(19S)-10-benzyl-19-ethyl-19-hydroxy-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 13192383
10-(2,2-dibromoethenyl)-19-ethyl-19-hydroxy-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 10697544
(19R)-19-ethyl-19-hydroxy-10-[2-[methyl(propan-2-yl)amino]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 174243696
(19S)-19-ethyl-19-hydroxy-10-[2-(methylamino)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 155444695
(19S)-19-ethyl-19-hydroxy-10-(5-hydroxypentyl)-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 53378522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate?
The IUPAC name of ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate (CID 70533758) is ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate is CCOC(=O)C(C)NC(=O)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate?
The InChIKey is ARTNKRHLKQEBGC-WITSZWNQSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-4-26(34)17-10-19-21-15(11-29(19)23(31)16(17)12-36-25(26)33)20(14-8-6-7-9-18(14)28-21)22(30)27-13(3)24(32)35-5-2/h6-10,13,34H,4-5,11-12H2,1-3H3,(H,27,30)/t13?,26-/m0/s1.
What are the key properties of ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate?
ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate has a molecular weight of 491.50 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbonyl]amino]propanoate is sourced from PubChem (CID 70533758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).