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

C33H49N5O5S — CID 59423296

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

(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide (PubChem CID 59423296) has the molecular formula C33H49N5O5S and a molecular weight of 627.85 g/mol. Its IUPAC name is (2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide
• PubChem CID: 59423296
• Molecular Formula: C33H49N5O5S
• Molecular Weight: 627.85 g/mol
• Exact Mass: 627.35
• IUPAC Name: (2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NS(C)(=O)=O)C(C)(C)C
• InChI: InChI=1S/C33H49N5O5S/c1-24(34-5)30(39)35-29(33(2,3)4)32(41)38-20-13-18-27(38)23-37(21-19-25-14-9-7-10-15-25)31(40)28(36-44(6,42)43)22-26-16-11-8-12-17-26/h7-12,14-17,24,27-29,34,36H,13,18-23H2,1-6H3,(H,35,39)/t24-,27-,28+,29+/m0/s1
• InChIKey: BBBOOSYORFEZKF-BENTYHEHSA-N
• XLogP: 2.35
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.85
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide (CID 59423296) is (2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for (2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NS(C)(=O)=O)C(C)(C)C.

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

The InChIKey is BBBOOSYORFEZKF-BENTYHEHSA-N. The full InChI is InChI=1S/C33H49N5O5S/c1-24(34-5)30(39)35-29(33(2,3)4)32(41)38-20-13-18-27(38)23-37(21-19-25-14-9-7-10-15-25)31(40)28(36-44(6,42)43)22-26-16-11-8-12-17-26/h7-12,14-17,24,27-29,34,36H,13,18-23H2,1-6H3,(H,35,39)/t24-,27-,28+,29+/m0/s1.

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

(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide has a molecular weight of 627.85 g/mol, XLogP of 2.35, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 59423296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).