4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C29H30FN3O7 — CID 23647822

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C29H30FN3O7/c1-38-25-6-4-3-5-23(25)31-29(37)32-24-12-7-18(13-26(24)39-2)14-27(34)33-16-20(30)15-21(33)17-40-22-10-8-19(9-11-22)28(35)36/h3-13,20-21H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
InChIKeyUIGJZBBMXXMIRM-SFTDATJTSA-N
MW551.57 g/mol
LogP4.61
Rot. Bonds10

About 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 23647822) has the molecular formula C29H30FN3O7 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID23647822
Molecular FormulaC29H30FN3O7
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCOc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C29H30FN3O7/c1-38-25-6-4-3-5-23(25)31-29(37)32-24-12-7-18(13-26(24)39-2)14-27(34)33-16-20(30)15-21(33)17-40-22-10-8-19(9-11-22)28(35)36/h3-13,20-21H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1
InChIKeyUIGJZBBMXXMIRM-SFTDATJTSA-N
XLogP4.61
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 23647822) is 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is COc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is UIGJZBBMXXMIRM-SFTDATJTSA-N. The full InChI is InChI=1S/C29H30FN3O7/c1-38-25-6-4-3-5-23(25)31-29(37)32-24-12-7-18(13-26(24)39-2)14-27(34)33-16-20(30)15-21(33)17-40-22-10-8-19(9-11-22)28(35)36/h3-13,20-21H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 551.57 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[3-methoxy-4-[(2-methoxyphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 23647822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).