N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide

C34H43N3O7S — CID 133153677

About N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 133153677) has the molecular formula C34H43N3O7S and a molecular weight of 637.80 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 133153677
• Molecular Formula: C34H43N3O7S
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.28
• IUPAC Name: N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C34H43N3O7S/c1-5-25(2)35-34(39)30(22-26-11-7-6-8-12-26)36(24-27-13-9-14-29(21-27)42-3)33(38)15-10-18-37(45(4,40)41)28-16-17-31-32(23-28)44-20-19-43-31/h6-9,11-14,16-17,21,23,25,30H,5,10,15,18-20,22,24H2,1-4H3,(H,35,39)
• InChIKey: ANANBRVAXMISOE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide?

The IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide (CID 133153677) is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide?

The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide?

The InChIKey is ANANBRVAXMISOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O7S/c1-5-25(2)35-34(39)30(22-26-11-7-6-8-12-26)36(24-27-13-9-14-29(21-27)42-3)33(38)15-10-18-37(45(4,40)41)28-16-17-31-32(23-28)44-20-19-43-31/h6-9,11-14,16-17,21,23,25,30H,5,10,15,18-20,22,24H2,1-4H3,(H,35,39).

What are the key properties of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide?

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 637.80 g/mol, XLogP of 4.57, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 133153677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).