1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide

C44H58N6O5 — CID 163322231

About 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide

1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide (PubChem CID 163322231) has the molecular formula C44H58N6O5 and a molecular weight of 750.99 g/mol. Its IUPAC name is 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide
• PubChem CID: 163322231
• Molecular Formula: C44H58N6O5
• Molecular Weight: 750.99 g/mol
• Exact Mass: 750.45
• IUPAC Name: 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide
• SMILES: CCN(C(=O)C1CCN(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)CC1)c1ccccc1
• InChI: InChI=1S/C44H58N6O5/c1-5-50(34-19-10-7-11-20-34)42(54)33-25-27-49(28-26-33)43(55)48-38(29-39(51)45-30-44(2,3)4)41(53)47-37(24-23-31-15-8-6-9-16-31)40(52)46-36-22-14-18-32-17-12-13-21-35(32)36/h6-13,15-17,19-21,33,36-38H,5,14,18,22-30H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/t36-,37+,38+/m1/s1
• InChIKey: KXQACRDQCBDNFT-XWTVRQILSA-N
• XLogP: 5.69
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.99
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide?

The IUPAC name of 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide (CID 163322231) is 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide is CCN(C(=O)C1CCN(C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)CC1)c1ccccc1.

What is the InChIKey of 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide?

The InChIKey is KXQACRDQCBDNFT-XWTVRQILSA-N. The full InChI is InChI=1S/C44H58N6O5/c1-5-50(34-19-10-7-11-20-34)42(54)33-25-27-49(28-26-33)43(55)48-38(29-39(51)45-30-44(2,3)4)41(53)47-37(24-23-31-15-8-6-9-16-31)40(52)46-36-22-14-18-32-17-12-13-21-35(32)36/h6-13,15-17,19-21,33,36-38H,5,14,18,22-30H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,55)/t36-,37+,38+/m1/s1.

What are the key properties of 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide?

1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide has a molecular weight of 750.99 g/mol, XLogP of 5.69, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-4-(2,2-dimethylpropylamino)-1,4-dioxo-1-[[(2S)-1-oxo-4-phenyl-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]amino]butan-2-yl]-4-N-ethyl-4-N-phenylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 163322231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).