(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide

C25H33N5O3S — CID 58797193

IUPAC(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)NCc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C25H33N5O3S/c1-6-25(4,5)17-11-13-18(14-12-17)34(32,33)27-15-21-28-20-10-8-7-9-19(20)24(29-21)30-22(16(2)3)23(26)31/h7-14,16,22,27H,6,15H2,1-5H3,(H2,26,31)(H,28,29,30)/t22-/m0/s1
InChIKeyLDNQUYLEWVVGEW-QFIPXVFZSA-N
MW483.64 g/mol
LogP3.72
Rot. Bonds10

About (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide

(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58797193) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID58797193
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)NCc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C25H33N5O3S/c1-6-25(4,5)17-11-13-18(14-12-17)34(32,33)27-15-21-28-20-10-8-7-9-19(20)24(29-21)30-22(16(2)3)23(26)31/h7-14,16,22,27H,6,15H2,1-5H3,(H2,26,31)(H,28,29,30)/t22-/m0/s1
InChIKeyLDNQUYLEWVVGEW-QFIPXVFZSA-N
XLogP3.72
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide (CID 58797193) is (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide is CCC(C)(C)c1ccc(S(=O)(=O)NCc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is LDNQUYLEWVVGEW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-6-25(4,5)17-11-13-18(14-12-17)34(32,33)27-15-21-28-20-10-8-7-9-19(20)24(29-21)30-22(16(2)3)23(26)31/h7-14,16,22,27H,6,15H2,1-5H3,(H2,26,31)(H,28,29,30)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 483.64 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58797193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).