6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

C51H57FN2O9 — CID 70011940

IUPAC6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)O)CC2
InChIInChI=1S/C51H57FN2O9/c1-3-14-41-44(59-29-13-30-60-46-32-47(61-33-35-15-7-5-8-16-35)42(31-37(46)4-2)38-20-24-40(52)25-21-38)26-22-39-23-27-45(63-48(39)41)49(55)53-28-12-11-19-43(50(56)57)54-51(58)62-34-36-17-9-6-10-18-36/h5-10,15-18,20-22,24-26,31-32,43,45H,3-4,11-14,19,23,27-30,33-34H2,1-2H3,(H,53,55)(H,54,58)(H,56,57)
InChIKeyGXQXFAFKMAVYTL-UHFFFAOYSA-N
MW861.02 g/mol
LogP9.79
Rot. Bonds23

About 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid

6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 70011940) has the molecular formula C51H57FN2O9 and a molecular weight of 861.02 g/mol. Its IUPAC name is 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID70011940
Molecular FormulaC51H57FN2O9
Molecular Weight861.02 g/mol
Exact Mass860.40
IUPAC Name6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)O)CC2
InChIInChI=1S/C51H57FN2O9/c1-3-14-41-44(59-29-13-30-60-46-32-47(61-33-35-15-7-5-8-16-35)42(31-37(46)4-2)38-20-24-40(52)25-21-38)26-22-39-23-27-45(63-48(39)41)49(55)53-28-12-11-19-43(50(56)57)54-51(58)62-34-36-17-9-6-10-18-36/h5-10,15-18,20-22,24-26,31-32,43,45H,3-4,11-14,19,23,27-30,33-34H2,1-2H3,(H,53,55)(H,54,58)(H,56,57)
InChIKeyGXQXFAFKMAVYTL-UHFFFAOYSA-N
XLogP9.79
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.02
LogP ≤ 59.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Related Compounds

5-[2-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]ethyl]-2H-tetrazole
CID 10840451
benzyl N-[3-(4-fluorophenyl)-4-propoxyphenyl]carbamate
CID 134391717
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoic acid
CID 10745069
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
methyl 3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]but-1-enyl]phenyl]prop-2-ynoate
CID 139620321
methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
CID 10579225
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 70011940) is 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)O)CC2.
What is the InChIKey of 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is GXQXFAFKMAVYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57FN2O9/c1-3-14-41-44(59-29-13-30-60-46-32-47(61-33-35-15-7-5-8-16-35)42(31-37(46)4-2)38-20-24-40(52)25-21-38)26-22-39-23-27-45(63-48(39)41)49(55)53-28-12-11-19-43(50(56)57)54-51(58)62-34-36-17-9-6-10-18-36/h5-10,15-18,20-22,24-26,31-32,43,45H,3-4,11-14,19,23,27-30,33-34H2,1-2H3,(H,53,55)(H,54,58)(H,56,57).
What are the key properties of 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid?
6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 861.02 g/mol, XLogP of 9.79, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 70011940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).