[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

C32H45N5O4 — CID 68803538

About [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (PubChem CID 68803538) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
• PubChem CID: 68803538
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(CCc2ccccc2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C32H45N5O4/c1-22(2)29(35-30(38)23(3)33-4)31(39)37-20-19-36(18-17-24-11-6-5-7-12-24)21-28(37)41-32(40)34-27-16-10-14-25-13-8-9-15-26(25)27/h5-9,11-13,15,22-23,27-29,33H,10,14,16-21H2,1-4H3,(H,34,40)(H,35,38)/t23-,27?,28-,29-/m0/s1
• InChIKey: QDSWDSLEVKYTOB-GXLHHWJISA-N
• XLogP: 3.25
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The IUPAC name of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (CID 68803538) is [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.

What is the SMILES notation for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The canonical SMILES for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(CCc2ccccc2)C[C@@H]1OC(=O)NC1CCCc2ccccc21)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

The InChIKey is QDSWDSLEVKYTOB-GXLHHWJISA-N. The full InChI is InChI=1S/C32H45N5O4/c1-22(2)29(35-30(38)23(3)33-4)31(39)37-20-19-36(18-17-24-11-6-5-7-12-24)21-28(37)41-32(40)34-27-16-10-14-25-13-8-9-15-26(25)27/h5-9,11-13,15,22-23,27-29,33H,10,14,16-21H2,1-4H3,(H,34,40)(H,35,38)/t23-,27?,28-,29-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?

[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate has a molecular weight of 563.74 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-phenylethyl)piperazin-2-yl] N-(1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 68803538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).