2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene

C29H35Cl4N5O4 — CID 157121586

IUPAC2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene
SMILESCC(C)C(N)C(=O)NC(C(=O)CCN(C(=O)C(Cl)Cl)c1ccnc(-c2ccno2)c1)C(C)C.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H29Cl2N5O4.C7H6Cl2/c1-12(2)18(25)21(31)28-19(13(3)4)16(30)7-10-29(22(32)20(23)24)14-5-8-26-15(11-14)17-6-9-27-33-17;1-5-6(8)3-2-4-7(5)9/h5-6,8-9,11-13,18-20H,7,10,25H2,1-4H3,(H,28,31);2-4H,1H3
InChIKeyAIANWAHJWPISNA-UHFFFAOYSA-N
MW659.44 g/mol
LogP6.26
Rot. Bonds11

About 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene

2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene (PubChem CID 157121586) has the molecular formula C29H35Cl4N5O4 and a molecular weight of 659.44 g/mol. Its IUPAC name is 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene.

Molecular Properties

Compound Name2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene
PubChem CID157121586
Molecular FormulaC29H35Cl4N5O4
Molecular Weight659.44 g/mol
Exact Mass657.14
IUPAC Name2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene
SMILESCC(C)C(N)C(=O)NC(C(=O)CCN(C(=O)C(Cl)Cl)c1ccnc(-c2ccno2)c1)C(C)C.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C22H29Cl2N5O4.C7H6Cl2/c1-12(2)18(25)21(31)28-19(13(3)4)16(30)7-10-29(22(32)20(23)24)14-5-8-26-15(11-14)17-6-9-27-33-17;1-5-6(8)3-2-4-7(5)9/h5-6,8-9,11-13,18-20H,7,10,25H2,1-4H3,(H,28,31);2-4H,1H3
InChIKeyAIANWAHJWPISNA-UHFFFAOYSA-N
XLogP6.26
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.44
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene?
The IUPAC name of 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene (CID 157121586) is 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene.
What is the SMILES notation for 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene?
The canonical SMILES for 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene is CC(C)C(N)C(=O)NC(C(=O)CCN(C(=O)C(Cl)Cl)c1ccnc(-c2ccno2)c1)C(C)C.Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene?
The InChIKey is AIANWAHJWPISNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O4.C7H6Cl2/c1-12(2)18(25)21(31)28-19(13(3)4)16(30)7-10-29(22(32)20(23)24)14-5-8-26-15(11-14)17-6-9-27-33-17;1-5-6(8)3-2-4-7(5)9/h5-6,8-9,11-13,18-20H,7,10,25H2,1-4H3,(H,28,31);2-4H,1H3.
What are the key properties of 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene?
2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene has a molecular weight of 659.44 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[6-[(2,2-dichloroacetyl)-[2-(1,2-oxazol-5-yl)-4-pyridinyl]amino]-2-methyl-4-oxohexan-3-yl]-3-methylbutanamide;1,3-dichloro-2-methylbenzene is sourced from PubChem (CID 157121586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).