trans-(1R,3R)-3-[[[(1S)-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 123438105

IUPACtrans-(1R,3R)-3-[[[(1S)-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
SMILESCOc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(O)ccc1O
InChIInChI=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+/m0/s1
InChIKeyPJUUQBZKEMPKIO-BPYKYCOYSA-N
MW550.65 g/mol
LogP4.99
Rot. Bonds12

About trans-(1R,3R)-3-[[[(1S)-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-(1R,3R)-3-[[[(1S)-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 123438105) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[[(1S)-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 Nametrans-(1R,3R)-3-[[[(1S)-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 CID123438105
Molecular FormulaC31H38N2O7
Molecular Weight550.65 g/mol
Exact Mass550.27
IUPAC Nametrans-(1R,3R)-3-[[[(1S)-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
SMILESCOc1cc(CN(C[C@@H]2CC[C@@H](C(=O)O)C2)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCn1c(O)ccc1O
InChIInChI=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+/m0/s1
InChIKeyPJUUQBZKEMPKIO-BPYKYCOYSA-N
XLogP4.99
TPSA113.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-(1R,3R)-3-[[[(1S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[[(1S)-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-(1R,3R)-3-[[[(1S)-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 123438105) is trans-(1R,3R)-3-[[[(1S)-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-(1R,3R)-3-[[[(1S)-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-(1R,3R)-3-[[[(1S)-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-(1R,3R)-3-[[[(1S)-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-BPYKYCOYSA-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+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[[[(1S)-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-(1R,3R)-3-[[[(1S)-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-(1R,3R)-3-[[[(1S)-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 123438105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).