(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide

C29H43N5O6 — CID 10507021

IUPAC(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide
SMILESCc1cccc2oc(C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)nc12
InChIInChI=1S/C29H43N5O6/c1-16-12-11-13-19-22(16)33-27(40-19)23(37)17(2)30-25(38)18(14-21(36)34(9)10)31-26(39)24(29(6,7)8)32-20(35)15-28(3,4)5/h11-13,17-18,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,32,35)/t17?,18-,24+/m0/s1
InChIKeyQMRLQYRCRDAKAJ-DEGRPQNXSA-N
MW557.69 g/mol
LogP2.75
Rot. Bonds10

About (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide (PubChem CID 10507021) has the molecular formula C29H43N5O6 and a molecular weight of 557.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide
PubChem CID10507021
Molecular FormulaC29H43N5O6
Molecular Weight557.69 g/mol
Exact Mass557.32
IUPAC Name(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide
SMILESCc1cccc2oc(C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)nc12
InChIInChI=1S/C29H43N5O6/c1-16-12-11-13-19-22(16)33-27(40-19)23(37)17(2)30-25(38)18(14-21(36)34(9)10)31-26(39)24(29(6,7)8)32-20(35)15-28(3,4)5/h11-13,17-18,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,32,35)/t17?,18-,24+/m0/s1
InChIKeyQMRLQYRCRDAKAJ-DEGRPQNXSA-N
XLogP2.75
TPSA150.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide (CID 10507021) is (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide is Cc1cccc2oc(C(=O)C(C)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)nc12.
What is the InChIKey of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide?
The InChIKey is QMRLQYRCRDAKAJ-DEGRPQNXSA-N. The full InChI is InChI=1S/C29H43N5O6/c1-16-12-11-13-19-22(16)33-27(40-19)23(37)17(2)30-25(38)18(14-21(36)34(9)10)31-26(39)24(29(6,7)8)32-20(35)15-28(3,4)5/h11-13,17-18,24H,14-15H2,1-10H3,(H,30,38)(H,31,39)(H,32,35)/t17?,18-,24+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide has a molecular weight of 557.69 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[1-(4-methyl-1,3-benzoxazol-2-yl)-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 10507021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).