(1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H26N4O6 — CID 98683527

IUPAC(1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESNC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc12
InChIInChI=1S/C23H26N4O6/c24-20(28)18-6-3-9-27(18)19(23(32)33)16-11-25-17-8-7-12(10-15(16)17)26-21(29)13-4-1-2-5-14(13)22(30)31/h1-2,7-8,10-11,13-14,18-19,25H,3-6,9H2,(H2,24,28)(H,26,29)(H,30,31)(H,32,33)/t13-,14+,18-,19+/m0/s1
InChIKeyLUEXQILLUDSFOP-QABNGEJJSA-N
MW454.48 g/mol
LogP1.85
Rot. Bonds7

About (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 98683527) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID98683527
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name(1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESNC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc12
InChIInChI=1S/C23H26N4O6/c24-20(28)18-6-3-9-27(18)19(23(32)33)16-11-25-17-8-7-12(10-15(16)17)26-21(29)13-4-1-2-5-14(13)22(30)31/h1-2,7-8,10-11,13-14,18-19,25H,3-6,9H2,(H2,24,28)(H,26,29)(H,30,31)(H,32,33)/t13-,14+,18-,19+/m0/s1
InChIKeyLUEXQILLUDSFOP-QABNGEJJSA-N
XLogP1.85
TPSA165.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 98683527) is (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is NC(=O)[C@@H]1CCCN1[C@@H](C(=O)O)c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc12.
What is the InChIKey of (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LUEXQILLUDSFOP-QABNGEJJSA-N. The full InChI is InChI=1S/C23H26N4O6/c24-20(28)18-6-3-9-27(18)19(23(32)33)16-11-25-17-8-7-12(10-15(16)17)26-21(29)13-4-1-2-5-14(13)22(30)31/h1-2,7-8,10-11,13-14,18-19,25H,3-6,9H2,(H2,24,28)(H,26,29)(H,30,31)(H,32,33)/t13-,14+,18-,19+/m0/s1.
What are the key properties of (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 1.85, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[3-[(R)-[(2S)-2-carbamoylpyrrolidin-1-yl]-carboxymethyl]-1H-indol-5-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 98683527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).