N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide

C24H30ClN5O4S — CID 139516375

IUPACN-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2cccc(Sc3cnc(NCCC(C)(C)C)c(=O)[nH]3)c2Cl)=C(O)C1(C)C
InChIInChI=1S/C24H30ClN5O4S/c1-23(2,3)10-11-26-19-21(33)29-15(12-27-19)35-14-9-7-8-13(17(14)25)28-20(32)16-18(31)24(4,5)30(6)22(16)34/h7-9,12,31H,10-11H2,1-6H3,(H,26,27)(H,28,32)(H,29,33)
InChIKeyDPLBXSXCDYSFCZ-UHFFFAOYSA-N
MW520.06 g/mol
LogP4.42
Rot. Bonds7

About N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide

N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide (PubChem CID 139516375) has the molecular formula C24H30ClN5O4S and a molecular weight of 520.06 g/mol. Its IUPAC name is N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
PubChem CID139516375
Molecular FormulaC24H30ClN5O4S
Molecular Weight520.06 g/mol
Exact Mass519.17
IUPAC NameN-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2cccc(Sc3cnc(NCCC(C)(C)C)c(=O)[nH]3)c2Cl)=C(O)C1(C)C
InChIInChI=1S/C24H30ClN5O4S/c1-23(2,3)10-11-26-19-21(33)29-15(12-27-19)35-14-9-7-8-13(17(14)25)28-20(32)16-18(31)24(4,5)30(6)22(16)34/h7-9,12,31H,10-11H2,1-6H3,(H,26,27)(H,28,32)(H,29,33)
InChIKeyDPLBXSXCDYSFCZ-UHFFFAOYSA-N
XLogP4.42
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.06
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?
The IUPAC name of N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide (CID 139516375) is N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?
The canonical SMILES for N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide is CN1C(=O)C(C(=O)Nc2cccc(Sc3cnc(NCCC(C)(C)C)c(=O)[nH]3)c2Cl)=C(O)C1(C)C.
What is the InChIKey of N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?
The InChIKey is DPLBXSXCDYSFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4S/c1-23(2,3)10-11-26-19-21(33)29-15(12-27-19)35-14-9-7-8-13(17(14)25)28-20(32)16-18(31)24(4,5)30(6)22(16)34/h7-9,12,31H,10-11H2,1-6H3,(H,26,27)(H,28,32)(H,29,33).
What are the key properties of N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide?
N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide has a molecular weight of 520.06 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[[5-(3,3-dimethylbutylamino)-6-oxo-1H-pyrazin-2-yl]sulfanyl]phenyl]-4-hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carboxamide is sourced from PubChem (CID 139516375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).