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

C27H41N3O6 — CID 4838971

IUPAC3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C(NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O
InChIInChI=1S/C27H41N3O6/c1-17(2)20(22(31)28-21(18(3)4)23(32)33)29-24(34)27(19-11-9-8-10-12-19)13-15-30(16-14-27)25(35)36-26(5,6)7/h8-12,17-18,20-21H,13-16H2,1-7H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyLAFKIFLHLLIPDU-UHFFFAOYSA-N
MW503.64 g/mol
LogP3.32
Rot. Bonds8

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

3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid (PubChem CID 4838971) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid
PubChem CID4838971
Molecular FormulaC27H41N3O6
Molecular Weight503.64 g/mol
Exact Mass503.30
IUPAC Name3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)C(NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(C)C)C(=O)O
InChIInChI=1S/C27H41N3O6/c1-17(2)20(22(31)28-21(18(3)4)23(32)33)29-24(34)27(19-11-9-8-10-12-19)13-15-30(16-14-27)25(35)36-26(5,6)7/h8-12,17-18,20-21H,13-16H2,1-7H3,(H,28,31)(H,29,34)(H,32,33)
InChIKeyLAFKIFLHLLIPDU-UHFFFAOYSA-N
XLogP3.32
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid (CID 4838971) is 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid is CC(C)C(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 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid?
The InChIKey is LAFKIFLHLLIPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-17(2)20(22(31)28-21(18(3)4)23(32)33)29-24(34)27(19-11-9-8-10-12-19)13-15-30(16-14-27)25(35)36-26(5,6)7/h8-12,17-18,20-21H,13-16H2,1-7H3,(H,28,31)(H,29,34)(H,32,33).
What are the key properties of 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid?
3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid has a molecular weight of 503.64 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 4838971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).