(2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid

C24H27Cl2N5O2 — CID 90028109

IUPAC(2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1cccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)c1)C(=O)O
InChIInChI=1S/C24H27Cl2N5O2/c1-14(2)9-20(24(32)33)28-11-15-5-3-6-16(10-15)21-13-29-22(27)23(31-21)30-12-17-18(25)7-4-8-19(17)26/h3-8,10,13-14,20,28H,9,11-12H2,1-2H3,(H2,27,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyBFRVAOBENNGUFS-FQEVSTJZSA-N
MW488.42 g/mol
LogP5.23
Rot. Bonds10

About (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid

(2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 90028109) has the molecular formula C24H27Cl2N5O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID90028109
Molecular FormulaC24H27Cl2N5O2
Molecular Weight488.42 g/mol
Exact Mass487.15
IUPAC Name(2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCc1cccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)c1)C(=O)O
InChIInChI=1S/C24H27Cl2N5O2/c1-14(2)9-20(24(32)33)28-11-15-5-3-6-16(10-15)21-13-29-22(27)23(31-21)30-12-17-18(25)7-4-8-19(17)26/h3-8,10,13-14,20,28H,9,11-12H2,1-2H3,(H2,27,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyBFRVAOBENNGUFS-FQEVSTJZSA-N
XLogP5.23
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid (CID 90028109) is (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid is CC(C)C[C@H](NCc1cccc(-c2cnc(N)c(NCc3c(Cl)cccc3Cl)n2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is BFRVAOBENNGUFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2/c1-14(2)9-20(24(32)33)28-11-15-5-3-6-16(10-15)21-13-29-22(27)23(31-21)30-12-17-18(25)7-4-8-19(17)26/h3-8,10,13-14,20,28H,9,11-12H2,1-2H3,(H2,27,29)(H,30,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid?
(2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 488.42 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 90028109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).