(2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide

C30H41N5O3 — CID 68798638

About (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide

(2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide (PubChem CID 68798638) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide
• PubChem CID: 68798638
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2ccccc2)C[C@H]1C(=O)NC1Cc2ccccc2C1)C(C)C
• InChI: InChI=1S/C30H41N5O3/c1-20(2)27(33-28(36)21(3)31-4)30(38)35-15-14-34(18-22-10-6-5-7-11-22)19-26(35)29(37)32-25-16-23-12-8-9-13-24(23)17-25/h5-13,20-21,25-27,31H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t21-,26-,27-/m0/s1
• InChIKey: SNMXGLZGJFNSCX-PUUVEUEGSA-N
• XLogP: 1.73
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide?

The IUPAC name of (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide (CID 68798638) is (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(Cc2ccccc2)C[C@H]1C(=O)NC1Cc2ccccc2C1)C(C)C.

What is the InChIKey of (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide?

The InChIKey is SNMXGLZGJFNSCX-PUUVEUEGSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-20(2)27(33-28(36)21(3)31-4)30(38)35-15-14-34(18-22-10-6-5-7-11-22)19-26(35)29(37)32-25-16-23-12-8-9-13-24(23)17-25/h5-13,20-21,25-27,31H,14-19H2,1-4H3,(H,32,37)(H,33,36)/t21-,26-,27-/m0/s1.

What are the key properties of (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide?

(2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide is sourced from PubChem (CID 68798638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).