5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid

C43H48FN3O11 — CID 67229570

IUPAC5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
SMILESCOc1ccc(COC(=O)C(CCCCNC(=O)c2ccc(F)cc2)NC(=O)NC(CCC(=O)O)C(=O)OC(Cc2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C43H48FN3O11/c1-54-33-17-7-28(8-18-33)26-38(30-13-21-35(56-3)22-14-30)58-42(52)37(23-24-39(48)49)47-43(53)46-36(41(51)57-27-29-9-19-34(55-2)20-10-29)6-4-5-25-45-40(50)31-11-15-32(44)16-12-31/h7-22,36-38H,4-6,23-27H2,1-3H3,(H,45,50)(H,48,49)(H2,46,47,53)
InChIKeyMYZPRQMHEUGNNM-UHFFFAOYSA-N
MW801.87 g/mol
LogP5.92
Rot. Bonds22

About 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid

5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid (PubChem CID 67229570) has the molecular formula C43H48FN3O11 and a molecular weight of 801.87 g/mol. Its IUPAC name is 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
PubChem CID67229570
Molecular FormulaC43H48FN3O11
Molecular Weight801.87 g/mol
Exact Mass801.33
IUPAC Name5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
SMILESCOc1ccc(COC(=O)C(CCCCNC(=O)c2ccc(F)cc2)NC(=O)NC(CCC(=O)O)C(=O)OC(Cc2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C43H48FN3O11/c1-54-33-17-7-28(8-18-33)26-38(30-13-21-35(56-3)22-14-30)58-42(52)37(23-24-39(48)49)47-43(53)46-36(41(51)57-27-29-9-19-34(55-2)20-10-29)6-4-5-25-45-40(50)31-11-15-32(44)16-12-31/h7-22,36-38H,4-6,23-27H2,1-3H3,(H,45,50)(H,48,49)(H2,46,47,53)
InChIKeyMYZPRQMHEUGNNM-UHFFFAOYSA-N
XLogP5.92
TPSA187.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.87
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-6-amino-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 102436642
(4-methoxyphenyl)methyl 4-[[7-[(6-(18F)fluoropyridine-3-carbonyl)amino]-2-oxoheptan-3-yl]carbamoylamino]-5-oxohexanoate
CID 158044058
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid
CID 11741296
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 10091120
4-fluoro-N-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide
CID 38800266
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
N-[3-(4-fluorophenoxy)propyl]-4-(methoxymethyl)benzamide
CID 60601538
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoyl-hydroxyamino]pentanedioic acid
CID 89414826

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid (CID 67229570) is 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid is COc1ccc(COC(=O)C(CCCCNC(=O)c2ccc(F)cc2)NC(=O)NC(CCC(=O)O)C(=O)OC(Cc2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid?
The InChIKey is MYZPRQMHEUGNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48FN3O11/c1-54-33-17-7-28(8-18-33)26-38(30-13-21-35(56-3)22-14-30)58-42(52)37(23-24-39(48)49)47-43(53)46-36(41(51)57-27-29-9-19-34(55-2)20-10-29)6-4-5-25-45-40(50)31-11-15-32(44)16-12-31/h7-22,36-38H,4-6,23-27H2,1-3H3,(H,45,50)(H,48,49)(H2,46,47,53).
What are the key properties of 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid?
5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid has a molecular weight of 801.87 g/mol, XLogP of 5.92, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-bis(4-methoxyphenyl)ethoxy]-4-[[6-[(4-fluorobenzoyl)amino]-1-[(4-methoxyphenyl)methoxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67229570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).