2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid

C27H41N3O6S — CID 4837726

IUPAC2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O
InChIInChI=1S/C27H41N3O6S/c1-18(2)21(22(31)28-20(23(32)33)12-17-37-6)29-24(34)27(19-10-8-7-9-11-19)13-15-30(16-14-27)25(35)36-26(3,4)5/h7-11,18,20-21H,12-17H2,1-6H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyYOHLJEZFGKWWJR-UHFFFAOYSA-N
MW535.71 g/mol
LogP3.42
Rot. Bonds10

About 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 4837726) has the molecular formula C27H41N3O6S and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID4837726
Molecular FormulaC27H41N3O6S
Molecular Weight535.71 g/mol
Exact Mass535.27
IUPAC Name2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O
InChIInChI=1S/C27H41N3O6S/c1-18(2)21(22(31)28-20(23(32)33)12-17-37-6)29-24(34)27(19-10-8-7-9-11-19)13-15-30(16-14-27)25(35)36-26(3,4)5/h7-11,18,20-21H,12-17H2,1-6H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyYOHLJEZFGKWWJR-UHFFFAOYSA-N
XLogP3.42
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid (CID 4837726) is 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O.
What is the InChIKey of 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YOHLJEZFGKWWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6S/c1-18(2)21(22(31)28-20(23(32)33)12-17-37-6)29-24(34)27(19-10-8-7-9-11-19)13-15-30(16-14-27)25(35)36-26(3,4)5/h7-11,18,20-21H,12-17H2,1-6H3,(H,28,31)(H,29,34)(H,32,33).
What are the key properties of 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 535.71 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4837726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).