(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide

C12H14Cl2N4OS — CID 61180447

IUPAC(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H14Cl2N4OS/c1-5(2)3-8(15)12(19)16-9-6(13)4-7(14)10-11(9)18-20-17-10/h4-5,8H,3,15H2,1-2H3,(H,16,19)/t8-/m0/s1
InChIKeyVBZYTNUFSGETJR-QMMMGPOBSA-N
MW333.24 g/mol
LogP4.03
Rot. Bonds4

About (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide

(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide (PubChem CID 61180447) has the molecular formula C12H14Cl2N4OS and a molecular weight of 333.24 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide
PubChem CID61180447
Molecular FormulaC12H14Cl2N4OS
Molecular Weight333.24 g/mol
Exact Mass332.03
IUPAC Name(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H14Cl2N4OS/c1-5(2)3-8(15)12(19)16-9-6(13)4-7(14)10-11(9)18-20-17-10/h4-5,8H,3,15H2,1-2H3,(H,16,19)/t8-/m0/s1
InChIKeyVBZYTNUFSGETJR-QMMMGPOBSA-N
XLogP4.03
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide (CID 61180447) is (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide?
The InChIKey is VBZYTNUFSGETJR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14Cl2N4OS/c1-5(2)3-8(15)12(19)16-9-6(13)4-7(14)10-11(9)18-20-17-10/h4-5,8H,3,15H2,1-2H3,(H,16,19)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide?
(2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide has a molecular weight of 333.24 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylpentanamide is sourced from PubChem (CID 61180447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).