(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C24H30N6O3 — CID 70642950

IUPAC(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C24H30N6O3/c1-27-22(31)15-4-6-18-14(9-15)5-7-20(18)30-17-10-21(24(30)33)28(12-17)13-19(26)23(32)29-8-2-3-16(29)11-25/h4,6,9,16-17,19-21H,2-3,5,7-8,10,12-13,26H2,1H3,(H,27,31)/t16-,17-,19-,20+,21-/m0/s1
InChIKeyAKWUKBSAVUDICQ-UGKANONSSA-N
MW450.54 g/mol
LogP0.16
Rot. Bonds5

About (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 70642950) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID70642950
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C24H30N6O3/c1-27-22(31)15-4-6-18-14(9-15)5-7-20(18)30-17-10-21(24(30)33)28(12-17)13-19(26)23(32)29-8-2-3-16(29)11-25/h4,6,9,16-17,19-21H,2-3,5,7-8,10,12-13,26H2,1H3,(H,27,31)/t16-,17-,19-,20+,21-/m0/s1
InChIKeyAKWUKBSAVUDICQ-UGKANONSSA-N
XLogP0.16
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 70642950) is (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CNC(=O)c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is AKWUKBSAVUDICQ-UGKANONSSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-27-22(31)15-4-6-18-14(9-15)5-7-20(18)30-17-10-21(24(30)33)28(12-17)13-19(26)23(32)29-8-2-3-16(29)11-25/h4,6,9,16-17,19-21H,2-3,5,7-8,10,12-13,26H2,1H3,(H,27,31)/t16-,17-,19-,20+,21-/m0/s1.
What are the key properties of (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 70642950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).