3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid

C26H35N3O5 — CID 122586265

IUPAC3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)O)c(NC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C26H35N3O5/c1-5-17(16-24(30)31)18-8-13-22(29-14-6-7-23(29)26(2,3)33)21(15-18)28-25(32)27-19-9-11-20(34-4)12-10-19/h8-13,15,17,23,33H,5-7,14,16H2,1-4H3,(H,30,31)(H2,27,28,32)
InChIKeyWDNTXFFXGFAZFD-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.05
Rot. Bonds9

About 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid

3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid (PubChem CID 122586265) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
PubChem CID122586265
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)O)c(NC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C26H35N3O5/c1-5-17(16-24(30)31)18-8-13-22(29-14-6-7-23(29)26(2,3)33)21(15-18)28-25(32)27-19-9-11-20(34-4)12-10-19/h8-13,15,17,23,33H,5-7,14,16H2,1-4H3,(H,30,31)(H2,27,28,32)
InChIKeyWDNTXFFXGFAZFD-UHFFFAOYSA-N
XLogP5.05
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122593184
(3R)-3-[4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122594361
3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586761
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122586774
3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586071
methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate
CID 122587601
3-[3-[(2-fluoro-4-methoxyphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoic acid
CID 122586413
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate
CID 122587519
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
CID 146423335
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid (CID 122586265) is 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N2CCCC2C(C)(C)O)c(NC(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid?
The InChIKey is WDNTXFFXGFAZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-5-17(16-24(30)31)18-8-13-22(29-14-6-7-23(29)26(2,3)33)21(15-18)28-25(32)27-19-9-11-20(34-4)12-10-19/h8-13,15,17,23,33H,5-7,14,16H2,1-4H3,(H,30,31)(H2,27,28,32).
What are the key properties of 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid?
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid has a molecular weight of 469.58 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(4-methoxyphenyl)carbamoylamino]phenyl]pentanoic acid is sourced from PubChem (CID 122586265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).