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

C24H29N5O3 — CID 58253931

IUPAC(1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@H]1CCc2cc(C(N)=O)ccc21)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C24H29N5O3/c1-14(23(31)28-8-2-3-17(28)11-25)12-27-13-18-10-21(27)24(32)29(18)20-7-5-15-9-16(22(26)30)4-6-19(15)20/h4,6,9,14,17-18,20-21H,2-3,5,7-8,10,12-13H2,1H3,(H2,26,30)/t14-,17-,18+,20-,21+/m0/s1
InChIKeyFHQSUANFFICVMN-HXWMIMRRSA-N
MW435.53 g/mol
LogP1.21
Rot. Bonds5

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

(1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 58253931) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name(1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID58253931
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name(1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@H]1CCc2cc(C(N)=O)ccc21)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C24H29N5O3/c1-14(23(31)28-8-2-3-17(28)11-25)12-27-13-18-10-21(27)24(32)29(18)20-7-5-15-9-16(22(26)30)4-6-19(15)20/h4,6,9,14,17-18,20-21H,2-3,5,7-8,10,12-13H2,1H3,(H2,26,30)/t14-,17-,18+,20-,21+/m0/s1
InChIKeyFHQSUANFFICVMN-HXWMIMRRSA-N
XLogP1.21
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 123978877
CID 123978877
(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 70642175
[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-inden-5-yl] formate
CID 58253165
(1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 70642073
(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
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-[(1S)-5-(methylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932409
(1R)-1-[(1R,4R)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 59143181
(1R)-1-[(1R,4R)-5-[(2S)-2-amino-3-[(1S,3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 58253550
4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 58253423
[(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]-2,3-dihydro-1H-inden-5-yl] formate
CID 88872066
(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 70642957
(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 70642176

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide (CID 58253931) is (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide is C[C@@H](CN1C[C@H]2C[C@@H]1C(=O)N2[C@H]1CCc2cc(C(N)=O)ccc21)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is FHQSUANFFICVMN-HXWMIMRRSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-14(23(31)28-8-2-3-17(28)11-25)12-27-13-18-10-21(27)24(32)29(18)20-7-5-15-9-16(22(26)30)4-6-19(15)20/h4,6,9,14,17-18,20-21H,2-3,5,7-8,10,12-13H2,1H3,(H2,26,30)/t14-,17-,18+,20-,21+/m0/s1.
What are the key properties of (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide?
(1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 58253931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).