4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid

C31H35N3O5 — CID 155260379

IUPAC4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid
SMILESCOC(c1ccc(C(=O)O)cc1)N1C[C@@H](C(=O)NCCc2ccccc2)[C@H](C(=O)NCCc2ccccc2)C1
InChIInChI=1S/C31H35N3O5/c1-39-30(24-12-14-25(15-13-24)31(37)38)34-20-26(28(35)32-18-16-22-8-4-2-5-9-22)27(21-34)29(36)33-19-17-23-10-6-3-7-11-23/h2-15,26-27,30H,16-21H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,27-,30?/m1/s1
InChIKeyNDVBMPWKBYGDBK-KXNYULQOSA-N
MW529.64 g/mol
LogP3.30
Rot. Bonds12

About 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid

4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid (PubChem CID 155260379) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid
PubChem CID155260379
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid
SMILESCOC(c1ccc(C(=O)O)cc1)N1C[C@@H](C(=O)NCCc2ccccc2)[C@H](C(=O)NCCc2ccccc2)C1
InChIInChI=1S/C31H35N3O5/c1-39-30(24-12-14-25(15-13-24)31(37)38)34-20-26(28(35)32-18-16-22-8-4-2-5-9-22)27(21-34)29(36)33-19-17-23-10-6-3-7-11-23/h2-15,26-27,30H,16-21H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,27-,30?/m1/s1
InChIKeyNDVBMPWKBYGDBK-KXNYULQOSA-N
XLogP3.30
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid?
The IUPAC name of 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid (CID 155260379) is 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid is COC(c1ccc(C(=O)O)cc1)N1C[C@@H](C(=O)NCCc2ccccc2)[C@H](C(=O)NCCc2ccccc2)C1.
What is the InChIKey of 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid?
The InChIKey is NDVBMPWKBYGDBK-KXNYULQOSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-39-30(24-12-14-25(15-13-24)31(37)38)34-20-26(28(35)32-18-16-22-8-4-2-5-9-22)27(21-34)29(36)33-19-17-23-10-6-3-7-11-23/h2-15,26-27,30H,16-21H2,1H3,(H,32,35)(H,33,36)(H,37,38)/t26-,27-,30?/m1/s1.
What are the key properties of 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid?
4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid has a molecular weight of 529.64 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-3,4-bis(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-methoxymethyl]benzoic acid is sourced from PubChem (CID 155260379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).