4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid

C39H36ClN3O7 — CID 70000116

IUPAC4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid
SMILESCOc1cc(CC(=O)N2CCC[C@@]2(COc2ccc(C(=O)O)c(C)c2)Oc2ccc3ccccc3c2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C39H36ClN3O7/c1-25-20-29(15-16-31(25)37(45)46)49-24-39(50-30-14-13-27-8-3-4-9-28(27)23-30)18-7-19-43(39)36(44)22-26-12-17-34(35(21-26)48-2)42-38(47)41-33-11-6-5-10-32(33)40/h3-6,8-17,20-21,23H,7,18-19,22,24H2,1-2H3,(H,45,46)(H2,41,42,47)/t39-/m0/s1
InChIKeyFQWCOZNJEDILLI-KDXMTYKHSA-N
MW694.18 g/mol
LogP8.17
Rot. Bonds11

About 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid

4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid (PubChem CID 70000116) has the molecular formula C39H36ClN3O7 and a molecular weight of 694.18 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid
PubChem CID70000116
Molecular FormulaC39H36ClN3O7
Molecular Weight694.18 g/mol
Exact Mass693.22
IUPAC Name4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid
SMILESCOc1cc(CC(=O)N2CCC[C@@]2(COc2ccc(C(=O)O)c(C)c2)Oc2ccc3ccccc3c2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C39H36ClN3O7/c1-25-20-29(15-16-31(25)37(45)46)49-24-39(50-30-14-13-27-8-3-4-9-28(27)23-30)18-7-19-43(39)36(44)22-26-12-17-34(35(21-26)48-2)42-38(47)41-33-11-6-5-10-32(33)40/h3-6,8-17,20-21,23H,7,18-19,22,24H2,1-2H3,(H,45,46)(H2,41,42,47)/t39-/m0/s1
InChIKeyFQWCOZNJEDILLI-KDXMTYKHSA-N
XLogP8.17
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid?
The IUPAC name of 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid (CID 70000116) is 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid?
The canonical SMILES for 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid is COc1cc(CC(=O)N2CCC[C@@]2(COc2ccc(C(=O)O)c(C)c2)Oc2ccc3ccccc3c2)ccc1NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid?
The InChIKey is FQWCOZNJEDILLI-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H36ClN3O7/c1-25-20-29(15-16-31(25)37(45)46)49-24-39(50-30-14-13-27-8-3-4-9-28(27)23-30)18-7-19-43(39)36(44)22-26-12-17-34(35(21-26)48-2)42-38(47)41-33-11-6-5-10-32(33)40/h3-6,8-17,20-21,23H,7,18-19,22,24H2,1-2H3,(H,45,46)(H2,41,42,47)/t39-/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid?
4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid has a molecular weight of 694.18 g/mol, XLogP of 8.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 70000116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).