(2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide

C28H41N5O6 — CID 10506703

IUPAC(2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H41N5O6/c1-16(22(36)26-31-17-12-10-11-13-19(17)39-26)29-24(37)18(14-21(35)33(8)9)30-25(38)23(28(5,6)7)32-20(34)15-27(2,3)4/h10-13,16,18,23H,14-15H2,1-9H3,(H,29,37)(H,30,38)(H,32,34)/t16?,18-,23+/m0/s1
InChIKeyUPZMULADGFTUKG-ZYTBWDKESA-N
MW543.67 g/mol
LogP2.45
Rot. Bonds10

About (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide

(2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide (PubChem CID 10506703) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide.

Molecular Properties

Compound Name(2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide
PubChem CID10506703
Molecular FormulaC28H41N5O6
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Name(2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H41N5O6/c1-16(22(36)26-31-17-12-10-11-13-19(17)39-26)29-24(37)18(14-21(35)33(8)9)30-25(38)23(28(5,6)7)32-20(34)15-27(2,3)4/h10-13,16,18,23H,14-15H2,1-9H3,(H,29,37)(H,30,38)(H,32,34)/t16?,18-,23+/m0/s1
InChIKeyUPZMULADGFTUKG-ZYTBWDKESA-N
XLogP2.45
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide?
The IUPAC name of (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide (CID 10506703) is (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide.
What is the SMILES notation for (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide?
The canonical SMILES for (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide is CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide?
The InChIKey is UPZMULADGFTUKG-ZYTBWDKESA-N. The full InChI is InChI=1S/C28H41N5O6/c1-16(22(36)26-31-17-12-10-11-13-19(17)39-26)29-24(37)18(14-21(35)33(8)9)30-25(38)23(28(5,6)7)32-20(34)15-27(2,3)4/h10-13,16,18,23H,14-15H2,1-9H3,(H,29,37)(H,30,38)(H,32,34)/t16?,18-,23+/m0/s1.
What are the key properties of (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide?
(2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide has a molecular weight of 543.67 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethylbutanediamide is sourced from PubChem (CID 10506703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).