(4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

C25H29FN2O9 — CID 11421043

IUPAC(4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H29FN2O9/c1-34-19-12-15(13-20(35-2)22(19)36-3)23(31)27-17(9-10-21(29)30)24(32)28-18(25(33)37-4)11-14-5-7-16(26)8-6-14/h5-8,12-13,17-18H,9-11H2,1-4H3,(H,27,31)(H,28,32)(H,29,30)/t17-,18+/m0/s1
InChIKeyCZPWGZUPOPANOS-ZWKOTPCHSA-N
MW520.51 g/mol
LogP1.72
Rot. Bonds13

About (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid

(4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (PubChem CID 11421043) has the molecular formula C25H29FN2O9 and a molecular weight of 520.51 g/mol. Its IUPAC name is (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
PubChem CID11421043
Molecular FormulaC25H29FN2O9
Molecular Weight520.51 g/mol
Exact Mass520.19
IUPAC Name(4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
SMILESCOC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H29FN2O9/c1-34-19-12-15(13-20(35-2)22(19)36-3)23(31)27-17(9-10-21(29)30)24(32)28-18(25(33)37-4)11-14-5-7-16(26)8-6-14/h5-8,12-13,17-18H,9-11H2,1-4H3,(H,27,31)(H,28,32)(H,29,30)/t17-,18+/m0/s1
InChIKeyCZPWGZUPOPANOS-ZWKOTPCHSA-N
XLogP1.72
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid with MolForge

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Related Compounds

methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
(4R)-5-(2-chloroethylamino)-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 44582622
(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 53473177
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
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 (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 67111922
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-3,4,5-trimethoxybenzamide
CID 55751531
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid (CID 11421043) is (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
The InChIKey is CZPWGZUPOPANOS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H29FN2O9/c1-34-19-12-15(13-20(35-2)22(19)36-3)23(31)27-17(9-10-21(29)30)24(32)28-18(25(33)37-4)11-14-5-7-16(26)8-6-14/h5-8,12-13,17-18H,9-11H2,1-4H3,(H,27,31)(H,28,32)(H,29,30)/t17-,18+/m0/s1.
What are the key properties of (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid?
(4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid has a molecular weight of 520.51 g/mol, XLogP of 1.72, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2R)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 11421043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).