trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid

C31H38N2O7 — CID 123733672

About trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid

trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 123733672) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 123733672
• Molecular Formula: C31H38N2O7
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.27
• IUPAC Name: trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid
• SMILES: COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(O)ccc1O
• InChI: InChI=1S/C31H38N2O7/c1-20(23-6-8-26-24(17-23)11-13-39-26)32(18-21-3-5-25(15-21)31(36)37)19-22-4-7-27(28(16-22)38-2)40-14-12-33-29(34)9-10-30(33)35/h4,6-10,16-17,20-21,25,34-35H,3,5,11-15,18-19H2,1-2H3,(H,36,37)/t20-,21+,25+/m1/s1
• InChIKey: PJUUQBZKEMPKIO-CZSZKKDXSA-N
• XLogP: 4.99
• TPSA: 113.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid (CID 123733672) is trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid is COc1cc(CN(C[C@H]2CC[C@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(O)ccc1O.

What is the InChIKey of trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is PJUUQBZKEMPKIO-CZSZKKDXSA-N. The full InChI is InChI=1S/C31H38N2O7/c1-20(23-6-8-26-24(17-23)11-13-39-26)32(18-21-3-5-25(15-21)31(36)37)19-22-4-7-27(28(16-22)38-2)40-14-12-33-29(34)9-10-30(33)35/h4,6-10,16-17,20-21,25,34-35H,3,5,11-15,18-19H2,1-2H3,(H,36,37)/t20-,21+,25+/m1/s1.

What are the key properties of trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid?

trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 550.65 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[[(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxyphenyl]methyl]amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123733672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).