CID 123978877

C24H31N5O4S — CID 123978877

IUPAC—
SMILESCc1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N.N=S(=O)=O
InChIInChI=1S/C24H30N4O2.HNO2S/c1-15-5-7-20-17(10-15)6-8-21(20)28-19-11-22(24(28)30)26(14-19)13-16(2)23(29)27-9-3-4-18(27)12-25;1-4(2)3/h5,7,10,16,18-19,21-22H,3-4,6,8-9,11,13-14H2,1-2H3;1H/t16-,18-,19-,21+,22-;/m0./s1
InChIKeyWBGPMFZSTOTJLK-AQRQOSCVSA-N
MW485.61 g/mol
LogP2.05
Rot. Bonds4

About CID 123978877

CID 123978877 (PubChem CID 123978877) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol.

Molecular Properties

Compound NameCID 123978877
PubChem CID123978877
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name—
SMILESCc1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N.N=S(=O)=O
InChIInChI=1S/C24H30N4O2.HNO2S/c1-15-5-7-20-17(10-15)6-8-21(20)28-19-11-22(24(28)30)26(14-19)13-16(2)23(29)27-9-3-4-18(27)12-25;1-4(2)3/h5,7,10,16,18-19,21-22H,3-4,6,8-9,11,13-14H2,1-2H3;1H/t16-,18-,19-,21+,22-;/m0./s1
InChIKeyWBGPMFZSTOTJLK-AQRQOSCVSA-N
XLogP2.05
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-amino-3-[(1R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 57726923
(2S)-1-[(2S)-2-amino-3-[(1R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 57727553
(2S)-1-[(2S)-2-amino-3-[(1R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 57727774
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 57728119
(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58253188
(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58253289
(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 58253317
(2S)-1-[(2S)-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclopentyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253571
(3S,5S)-2-[(2S)-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58253591
(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 58253640
(2S)-1-[(2S)-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253651
(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58253774

Frequently Asked Questions

What is the IUPAC name of CID 123978877?
The IUPAC name of CID 123978877 (CID 123978877) is not available.
What is the SMILES notation for CID 123978877?
The canonical SMILES for CID 123978877 is Cc1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N.N=S(=O)=O.
What is the InChIKey of CID 123978877?
The InChIKey is WBGPMFZSTOTJLK-AQRQOSCVSA-N. The full InChI is InChI=1S/C24H30N4O2.HNO2S/c1-15-5-7-20-17(10-15)6-8-21(20)28-19-11-22(24(28)30)26(14-19)13-16(2)23(29)27-9-3-4-18(27)12-25;1-4(2)3/h5,7,10,16,18-19,21-22H,3-4,6,8-9,11,13-14H2,1-2H3;1H/t16-,18-,19-,21+,22-;/m0./s1.
What are the key properties of CID 123978877?
CID 123978877 has a molecular weight of 485.61 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123978877 is sourced from PubChem (CID 123978877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).