3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide

C33H46N6O4S — CID 58874922

IUPAC3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide
SMILESCC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2cn(C)cn2)C2CCCCC2)cc1NCc1ccccc1
InChIInChI=1S/C33H46N6O4S/c1-24(2)17-18-39(4)30-16-15-27(19-29(30)34-21-25-11-7-5-8-12-25)33(41)36-28(26-13-9-6-10-14-26)20-31(40)37-44(42,43)32-22-38(3)23-35-32/h5,7-8,11-12,15-16,19,22-24,26,28,34H,6,9-10,13-14,17-18,20-21H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyBDYKIAJJARYUNB-UHFFFAOYSA-N
MW622.84 g/mol
LogP5.09
Rot. Bonds14

About 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide

3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide (PubChem CID 58874922) has the molecular formula C33H46N6O4S and a molecular weight of 622.84 g/mol. Its IUPAC name is 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide.

Molecular Properties

Compound Name3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide
PubChem CID58874922
Molecular FormulaC33H46N6O4S
Molecular Weight622.84 g/mol
Exact Mass622.33
IUPAC Name3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide
SMILESCC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2cn(C)cn2)C2CCCCC2)cc1NCc1ccccc1
InChIInChI=1S/C33H46N6O4S/c1-24(2)17-18-39(4)30-16-15-27(19-29(30)34-21-25-11-7-5-8-12-25)33(41)36-28(26-13-9-6-10-14-26)20-31(40)37-44(42,43)32-22-38(3)23-35-32/h5,7-8,11-12,15-16,19,22-24,26,28,34H,6,9-10,13-14,17-18,20-21H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyBDYKIAJJARYUNB-UHFFFAOYSA-N
XLogP5.09
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide?
The IUPAC name of 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide (CID 58874922) is 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide.
What is the SMILES notation for 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide?
The canonical SMILES for 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide is CC(C)CCN(C)c1ccc(C(=O)NC(CC(=O)NS(=O)(=O)c2cn(C)cn2)C2CCCCC2)cc1NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide?
The InChIKey is BDYKIAJJARYUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O4S/c1-24(2)17-18-39(4)30-16-15-27(19-29(30)34-21-25-11-7-5-8-12-25)33(41)36-28(26-13-9-6-10-14-26)20-31(40)37-44(42,43)32-22-38(3)23-35-32/h5,7-8,11-12,15-16,19,22-24,26,28,34H,6,9-10,13-14,17-18,20-21H2,1-4H3,(H,36,41)(H,37,40).
What are the key properties of 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide?
3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide has a molecular weight of 622.84 g/mol, XLogP of 5.09, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-N-[1-cyclohexyl-3-[(1-methylimidazol-4-yl)sulfonylamino]-3-oxopropyl]-4-[methyl(3-methylbutyl)amino]benzamide is sourced from PubChem (CID 58874922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).