ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate

C74H124N6O22S — CID 123561499

IUPACethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate
SMILESCCOC(=O)C(C)CC(CC1=CC=CCC1)NC(O)c1csc(C(CC(C(C)C)C(C)CC(NC(=O)C2CCCCN2C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)CC)OC(C)=O)n1
InChIInChI=1S/C74H124N6O22S/c1-9-56(5)63(51-57(6)62(55(3)4)53-66(102-59(8)81)73-78-64(54-103-73)71(86)76-61(50-58(7)74(88)101-10-2)52-60-16-12-11-13-17-60)77-72(87)65-18-14-15-24-79(65)70(85)22-26-89-28-30-91-32-34-93-36-38-95-40-42-97-44-46-99-48-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-29-90-27-23-75-67(82)21-25-80-68(83)19-20-69(80)84/h11-12,16,19-20,54-58,61-63,65-66,71,76,86H,9-10,13-15,17-18,21-53H2,1-8H3,(H,75,82)(H,77,87)
InChIKeyHSTIOBDKWRELJK-UHFFFAOYSA-N
MW1481.89 g/mol
LogP6.57
Rot. Bonds63

About ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate

ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate (PubChem CID 123561499) has the molecular formula C74H124N6O22S and a molecular weight of 1481.89 g/mol. Its IUPAC name is ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate
PubChem CID123561499
Molecular FormulaC74H124N6O22S
Molecular Weight1481.89 g/mol
Exact Mass1480.85
IUPAC Nameethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate
SMILESCCOC(=O)C(C)CC(CC1=CC=CCC1)NC(O)c1csc(C(CC(C(C)C)C(C)CC(NC(=O)C2CCCCN2C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)CC)OC(C)=O)n1
InChIInChI=1S/C74H124N6O22S/c1-9-56(5)63(51-57(6)62(55(3)4)53-66(102-59(8)81)73-78-64(54-103-73)71(86)76-61(50-58(7)74(88)101-10-2)52-60-16-12-11-13-17-60)77-72(87)65-18-14-15-24-79(65)70(85)22-26-89-28-30-91-32-34-93-36-38-95-40-42-97-44-46-99-48-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-29-90-27-23-75-67(82)21-25-80-68(83)19-20-69(80)84/h11-12,16,19-20,54-58,61-63,65-66,71,76,86H,9-10,13-15,17-18,21-53H2,1-8H3,(H,75,82)(H,77,87)
InChIKeyHSTIOBDKWRELJK-UHFFFAOYSA-N
XLogP6.57
TPSA324.40 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds63
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.89
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate with MolForge

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Related Compounds

(4S)-4-[[2-[(1R,3R)-1-(2-aminoethylcarbamoyloxy)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-5-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
CID 162529949
4-[[2-[1-Acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid
CID 123412507
[[1-[4-[[5-Amino-1-(4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)-4-methyl-5-oxopentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4,4-dimethylhexan-3-yl]-[2-[[hydroxy-(1-methylpiperidin-2-yl)methyl]amino]-3-methylpentanoyl]amino]methyl butanoate
CID 123638426
prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate
CID 129207934
[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate;molecular hydrogen;prop-1-ene
CID 144831290
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,5-dien-1-yl-2-methylpentanoic acid
CID 146342602
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pentoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
CID 168969039
(4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-pent-4-ynoxyamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-6-methylcyclohexa-1,3-dien-1-yl)-2,2-dimethylpentanoic acid
CID 168969287
[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
CID 144831291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate?
The IUPAC name of ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate (CID 123561499) is ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate.
What is the SMILES notation for ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate?
The canonical SMILES for ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate is CCOC(=O)C(C)CC(CC1=CC=CCC1)NC(O)c1csc(C(CC(C(C)C)C(C)CC(NC(=O)C2CCCCN2C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)CC)OC(C)=O)n1.
What is the InChIKey of ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate?
The InChIKey is HSTIOBDKWRELJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H124N6O22S/c1-9-56(5)63(51-57(6)62(55(3)4)53-66(102-59(8)81)73-78-64(54-103-73)71(86)76-61(50-58(7)74(88)101-10-2)52-60-16-12-11-13-17-60)77-72(87)65-18-14-15-24-79(65)70(85)22-26-89-28-30-91-32-34-93-36-38-95-40-42-97-44-46-99-48-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-29-90-27-23-75-67(82)21-25-80-68(83)19-20-69(80)84/h11-12,16,19-20,54-58,61-63,65-66,71,76,86H,9-10,13-15,17-18,21-53H2,1-8H3,(H,75,82)(H,77,87).
What are the key properties of ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate?
ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate has a molecular weight of 1481.89 g/mol, XLogP of 6.57, 63 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-[1-acetyloxy-6-[[1-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperidine-2-carbonyl]amino]-4,7-dimethyl-3-propan-2-ylnonyl]-1,3-thiazol-4-yl]-hydroxymethyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoate is sourced from PubChem (CID 123561499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).