CID 123573187

C23H31N5O4S — CID 123573187

IUPAC—
SMILESCc1ccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](C)C(=O)N2CCC[C@H]2C#N)cc1.N=S(=O)=O
InChIInChI=1S/C23H30N4O2.HNO2S/c1-15-6-8-18(9-7-15)17(3)27-20-11-21(23(27)29)25(14-20)13-16(2)22(28)26-10-4-5-19(26)12-24;1-4(2)3/h6-9,16-17,19-21H,4-5,10-11,13-14H2,1-3H3;1H/t16-,17-,19-,20-,21-;/m0./s1
InChIKeySMILKXOJFYMQEG-VLCUGXBSSA-N
MW473.60 g/mol
LogP2.12
Rot. Bonds5

About CID 123573187

CID 123573187 (PubChem CID 123573187) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol.

Molecular Properties

Compound NameCID 123573187
PubChem CID123573187
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name—
SMILESCc1ccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](C)C(=O)N2CCC[C@H]2C#N)cc1.N=S(=O)=O
InChIInChI=1S/C23H30N4O2.HNO2S/c1-15-6-8-18(9-7-15)17(3)27-20-11-21(23(27)29)25(14-20)13-16(2)22(28)26-10-4-5-19(26)12-24;1-4(2)3/h6-9,16-17,19-21H,4-5,10-11,13-14H2,1-3H3;1H/t16-,17-,19-,20-,21-;/m0./s1
InChIKeySMILKXOJFYMQEG-VLCUGXBSSA-N
XLogP2.12
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze CID 123573187 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2S)-1-[(2S)-3-[(1R)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253439
(1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 58253858
CID 123978877
CID 123978877
4-[1-[(4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 71000362
(2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253656
4-[1-[(1S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzenesulfonamide
CID 70321117
(2S)-1-[(2S)-3-[(1R,4R)-5-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253465
(2S)-1-[(2S)-3-[(1R,4R)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253416
4-[(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]ethyl]-N,N-dimethylbenzamide
CID 70642871
tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 70647078
1-[2-amino-3-[5-[(1S)-1-(3,5-difluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 70322325

Frequently Asked Questions

What is the IUPAC name of CID 123573187?
The IUPAC name of CID 123573187 (CID 123573187) is not available.
What is the SMILES notation for CID 123573187?
The canonical SMILES for CID 123573187 is Cc1ccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](C)C(=O)N2CCC[C@H]2C#N)cc1.N=S(=O)=O.
What is the InChIKey of CID 123573187?
The InChIKey is SMILKXOJFYMQEG-VLCUGXBSSA-N. The full InChI is InChI=1S/C23H30N4O2.HNO2S/c1-15-6-8-18(9-7-15)17(3)27-20-11-21(23(27)29)25(14-20)13-16(2)22(28)26-10-4-5-19(26)12-24;1-4(2)3/h6-9,16-17,19-21H,4-5,10-11,13-14H2,1-3H3;1H/t16-,17-,19-,20-,21-;/m0./s1.
What are the key properties of CID 123573187?
CID 123573187 has a molecular weight of 473.60 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123573187 is sourced from PubChem (CID 123573187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).