(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

C15H16N4O5 — CID 130301641

IUPAC(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(=O)n1cc(NC(=O)N2CC[C@@H](O)[C@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C15H16N4O5/c16-14(23)19-7-9(8-3-1-2-4-10(8)19)17-15(24)18-6-5-11(20)12(18)13(21)22/h1-4,7,11-12,20H,5-6H2,(H2,16,23)(H,17,24)(H,21,22)/t11-,12+/m1/s1
InChIKeyNRXJSFODVSYKPM-NEPJUHHUSA-N
MW332.32 g/mol
LogP0.62
Rot. Bonds2

About (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid

(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 130301641) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID130301641
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(=O)n1cc(NC(=O)N2CC[C@@H](O)[C@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C15H16N4O5/c16-14(23)19-7-9(8-3-1-2-4-10(8)19)17-15(24)18-6-5-11(20)12(18)13(21)22/h1-4,7,11-12,20H,5-6H2,(H2,16,23)(H,17,24)(H,21,22)/t11-,12+/m1/s1
InChIKeyNRXJSFODVSYKPM-NEPJUHHUSA-N
XLogP0.62
TPSA137.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid (CID 130301641) is (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is NC(=O)n1cc(NC(=O)N2CC[C@@H](O)[C@H]2C(=O)O)c2ccccc21.
What is the InChIKey of (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NRXJSFODVSYKPM-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H16N4O5/c16-14(23)19-7-9(8-3-1-2-4-10(8)19)17-15(24)18-6-5-11(20)12(18)13(21)22/h1-4,7,11-12,20H,5-6H2,(H2,16,23)(H,17,24)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid?
(2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 332.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130301641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).