4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

C31H45N5O3 — CID 15947861

About 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide

4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 15947861) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 15947861
• Molecular Formula: C31H45N5O3
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.35
• IUPAC Name: 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(CN)cc1)C(C)(C)C
• InChI: InChI=1S/C31H45N5O3/c1-22(33-5)28(37)34-27(31(2,3)4)30(39)36-18-9-12-26(36)21-35(19-17-23-10-7-6-8-11-23)29(38)25-15-13-24(20-32)14-16-25/h6-8,10-11,13-16,22,26-27,33H,9,12,17-21,32H2,1-5H3,(H,34,37)/t22-,26-,27+/m0/s1
• InChIKey: JKCCFAPNFYNOSV-WDDWZANVSA-N
• XLogP: 2.96
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide (CID 15947861) is 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc(CN)cc1)C(C)(C)C.

What is the InChIKey of 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

The InChIKey is JKCCFAPNFYNOSV-WDDWZANVSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-22(33-5)28(37)34-27(31(2,3)4)30(39)36-18-9-12-26(36)21-35(19-17-23-10-7-6-8-11-23)29(38)25-15-13-24(20-32)14-16-25/h6-8,10-11,13-16,22,26-27,33H,9,12,17-21,32H2,1-5H3,(H,34,37)/t22-,26-,27+/m0/s1.

What are the key properties of 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide?

4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 535.73 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 15947861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).