(2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide

C29H38N8O4S — CID 56655186

About (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 56655186) has the molecular formula C29H38N8O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 56655186
• Molecular Formula: C29H38N8O4S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.27
• IUPAC Name: (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](n2cc(-c3ccsc3)nn2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
• InChI: InChI=1S/C29H38N8O4S/c1-17(2)25(33-27(39)18(3)31-4)29(41)36-14-21(37-15-23(34-35-37)20-10-11-42-16-20)13-24(36)28(40)32-22(26(30)38)12-19-8-6-5-7-9-19/h5-11,15-18,21-22,24-25,31H,12-14H2,1-4H3,(H2,30,38)(H,32,40)(H,33,39)/t18-,21-,22-,24-,25-/m0/s1
• InChIKey: LTDFKZONYOQMCA-WSHBUQBJSA-N
• XLogP: 1.11
• TPSA: 164.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide (CID 56655186) is (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](n2cc(-c3ccsc3)nn2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C.

What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is LTDFKZONYOQMCA-WSHBUQBJSA-N. The full InChI is InChI=1S/C29H38N8O4S/c1-17(2)25(33-27(39)18(3)31-4)29(41)36-14-21(37-15-23(34-35-37)20-10-11-42-16-20)13-24(36)28(40)32-22(26(30)38)12-19-8-6-5-7-9-19/h5-11,15-18,21-22,24-25,31H,12-14H2,1-4H3,(H2,30,38)(H,32,40)(H,33,39)/t18-,21-,22-,24-,25-/m0/s1.

What are the key properties of (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide?

(2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 594.74 g/mol, XLogP of 1.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-thiophen-3-yltriazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56655186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).