ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride

C35H54ClN3O3 — CID 71065939

IUPACethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride
SMILESCCOC(=O)CC(=O)[C@@H]1CC(C)(C)CC2C3=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]21.Cl
InChIInChI=1S/C35H53N3O3.ClH/c1-9-41-28(40)16-25(39)22-18-31(2,3)17-21-20(22)12-14-34(7)24(21)10-11-27-33(6)19-23-29(37-38-30(23)36)32(4,5)26(33)13-15-35(27,34)8;/h10,20-22,26-27H,9,11-19H2,1-8H3,(H3,36,37,38);1H/t20-,21?,22+,26?,27?,33-,34+,35+;/m0./s1
InChIKeyWLYMGOPDCDHKNO-ZZJWCGGUSA-N
MW600.29 g/mol
LogP7.61
Rot. Bonds4

About ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride

ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride (PubChem CID 71065939) has the molecular formula C35H54ClN3O3 and a molecular weight of 600.29 g/mol. Its IUPAC name is ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride
PubChem CID71065939
Molecular FormulaC35H54ClN3O3
Molecular Weight600.29 g/mol
Exact Mass599.39
IUPAC Nameethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride
SMILESCCOC(=O)CC(=O)[C@@H]1CC(C)(C)CC2C3=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]21.Cl
InChIInChI=1S/C35H53N3O3.ClH/c1-9-41-28(40)16-25(39)22-18-31(2,3)17-21-20(22)12-14-34(7)24(21)10-11-27-33(6)19-23-29(37-38-30(23)36)32(4,5)26(33)13-15-35(27,34)8;/h10,20-22,26-27H,9,11-19H2,1-8H3,(H3,36,37,38);1H/t20-,21?,22+,26?,27?,33-,34+,35+;/m0./s1
InChIKeyWLYMGOPDCDHKNO-ZZJWCGGUSA-N
XLogP7.61
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.29
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride with MolForge

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Related Compounds

(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide
CID 71065961
3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carbonyl]oxolan-2-one
CID 71065998
5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one
CID 71066066
(6R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 71066042
(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,12,15,22,22-octamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 71066087
bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane
CID 158665005
(6R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-pyridin-4-yl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 71066037
1-[(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone
CID 157272759
(1R,2S,5S,6R,10S,15R,23R)-18-amino-12-(3-aminophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 89242917
(1R,2S,5S,15R)-18-amino-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;methane
CID 158452031
(1R,2S,5S,6R,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 71066065
(1R,2S,5S,6R,15R)-18-amino-12-[3-(dimethylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
CID 71065989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride?
The IUPAC name of ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride (CID 71065939) is ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride?
The canonical SMILES for ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride is CCOC(=O)CC(=O)[C@@H]1CC(C)(C)CC2C3=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@H]21.Cl.
What is the InChIKey of ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride?
The InChIKey is WLYMGOPDCDHKNO-ZZJWCGGUSA-N. The full InChI is InChI=1S/C35H53N3O3.ClH/c1-9-41-28(40)16-25(39)22-18-31(2,3)17-21-20(22)12-14-34(7)24(21)10-11-27-33(6)19-23-29(37-38-30(23)36)32(4,5)26(33)13-15-35(27,34)8;/h10,20-22,26-27H,9,11-19H2,1-8H3,(H3,36,37,38);1H/t20-,21?,22+,26?,27?,33-,34+,35+;/m0./s1.
What are the key properties of ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride?
ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride has a molecular weight of 600.29 g/mol, XLogP of 7.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride is sourced from PubChem (CID 71065939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).