(2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

C35H48N6O5S — CID 10349463

About (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

(2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 10349463) has the molecular formula C35H48N6O5S and a molecular weight of 664.87 g/mol. Its IUPAC name is (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 10349463
• Molecular Formula: C35H48N6O5S
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.34
• IUPAC Name: (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3ccccc3)[C@H]2C1=O)C(N)=O
• InChI: InChI=1S/C35H48N6O5S/c1-22(2)18-29(33(44)38-27(31(37)42)15-17-47-3)41-21-25-14-16-40(30(25)35(41)46)34(45)28(20-24-12-8-5-9-13-24)39-32(43)26(36)19-23-10-6-4-7-11-23/h4-13,22,25-30H,14-21,36H2,1-3H3,(H2,37,42)(H,38,44)(H,39,43)/t25-,26+,27+,28+,29-,30-/m1/s1
• InChIKey: DKIFOAHCKPSUQV-ZSBACWSISA-N
• XLogP: 1.48
• TPSA: 167.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 10349463) is (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide is CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3ccccc3)[C@H]2C1=O)C(N)=O.

What is the InChIKey of (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is DKIFOAHCKPSUQV-ZSBACWSISA-N. The full InChI is InChI=1S/C35H48N6O5S/c1-22(2)18-29(33(44)38-27(31(37)42)15-17-47-3)41-21-25-14-16-40(30(25)35(41)46)34(45)28(20-24-12-8-5-9-13-24)39-32(43)26(36)19-23-10-6-4-7-11-23/h4-13,22,25-30H,14-21,36H2,1-3H3,(H2,37,42)(H,38,44)(H,39,43)/t25-,26+,27+,28+,29-,30-/m1/s1.

What are the key properties of (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?

(2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 664.87 g/mol, XLogP of 1.48, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3aR,6aR)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 10349463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).