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

C34H51N5O3 — CID 58756378

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

(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide (PubChem CID 58756378) has the molecular formula C34H51N5O3 and a molecular weight of 577.81 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide
• PubChem CID: 58756378
• Molecular Formula: C34H51N5O3
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.40
• IUPAC Name: (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide
• SMILES: CCc1ccc(C[C@@H](N)C(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1
• InChI: InChI=1S/C34H51N5O3/c1-7-25-15-17-27(18-16-25)22-29(35)32(41)38(21-19-26-12-9-8-10-13-26)23-28-14-11-20-39(28)33(42)30(34(3,4)5)37-31(40)24(2)36-6/h8-10,12-13,15-18,24,28-30,36H,7,11,14,19-23,35H2,1-6H3,(H,37,40)/t24-,28-,29+,30+/m0/s1
• InChIKey: GNRRTTQZWJMDIN-DQNAVNAOSA-N
• XLogP: 3.32
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide (CID 58756378) is (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide is CCc1ccc(C[C@@H](N)C(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1.

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

The InChIKey is GNRRTTQZWJMDIN-DQNAVNAOSA-N. The full InChI is InChI=1S/C34H51N5O3/c1-7-25-15-17-27(18-16-25)22-29(35)32(41)38(21-19-26-12-9-8-10-13-26)23-28-14-11-20-39(28)33(42)30(34(3,4)5)37-31(40)24(2)36-6/h8-10,12-13,15-18,24,28-30,36H,7,11,14,19-23,35H2,1-6H3,(H,37,40)/t24-,28-,29+,30+/m0/s1.

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

(2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide has a molecular weight of 577.81 g/mol, XLogP of 3.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-(4-ethylphenyl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 58756378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).