methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate

C33H33F2N5O6 — CID 54339433

IUPACmethyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](O)C[C@H](O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C
InChIInChI=1S/C33H33F2N5O6/c1-40-32(37-38-39-40)28(31(21-5-9-23(34)10-6-21)22-7-11-24(35)12-8-22)16-15-26(42)18-27(43)19-30(44)36-29(33(45)46-2)17-20-3-13-25(41)14-4-20/h3-16,26-27,29,41-43H,17-19H2,1-2H3,(H,36,44)/t26-,27-,29+/m1/s1
InChIKeyTXWNSPVPVNFLMJ-QQJNOOCOSA-N
MW633.65 g/mol
LogP3.11
Rot. Bonds13

About methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 54339433) has the molecular formula C33H33F2N5O6 and a molecular weight of 633.65 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID54339433
Molecular FormulaC33H33F2N5O6
Molecular Weight633.65 g/mol
Exact Mass633.24
IUPAC Namemethyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](O)C[C@H](O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C
InChIInChI=1S/C33H33F2N5O6/c1-40-32(37-38-39-40)28(31(21-5-9-23(34)10-6-21)22-7-11-24(35)12-8-22)16-15-26(42)18-27(43)19-30(44)36-29(33(45)46-2)17-20-3-13-25(41)14-4-20/h3-16,26-27,29,41-43H,17-19H2,1-2H3,(H,36,44)/t26-,27-,29+/m1/s1
InChIKeyTXWNSPVPVNFLMJ-QQJNOOCOSA-N
XLogP3.11
TPSA159.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.65
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
CID 6540658
12,12-bis(4-fluorophenyl)-4,6-dihydroxy-11-(1-methyltetrazol-5-yl)dodeca-7,9,11-trienoic acid
CID 172718842
(6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-[1-(2-methoxyethoxymethyl)tetrazol-5-yl]nona-6,8-dienoic acid
CID 14723972
benzyl (6E)-9,9-bis(4-fluorophenyl)-3-hydroxy-8-(1-methyltetrazol-5-yl)-5-oxonona-6,8-dienoate
CID 14723865
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043
(6E)-9,9-bis(2-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid;hydrate
CID 88506736
methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
tert-butyl 9,9-bis(2-fluoro-4-methylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
CID 54260079
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate
CID 58933352
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 54339433) is methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](O)C[C@H](O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnnn1C.
What is the InChIKey of methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is TXWNSPVPVNFLMJ-QQJNOOCOSA-N. The full InChI is InChI=1S/C33H33F2N5O6/c1-40-32(37-38-39-40)28(31(21-5-9-23(34)10-6-21)22-7-11-24(35)12-8-22)16-15-26(42)18-27(43)19-30(44)36-29(33(45)46-2)17-20-3-13-25(41)14-4-20/h3-16,26-27,29,41-43H,17-19H2,1-2H3,(H,36,44)/t26-,27-,29+/m1/s1.
What are the key properties of methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 633.65 g/mol, XLogP of 3.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R,5S)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 54339433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).