(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide

C28H33F2N5O3 — CID 167175940

About (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167175940) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167175940
• Molecular Formula: C28H33F2N5O3
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.26
• IUPAC Name: (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC1([C@]2(O)C[C@@H](C(=O)NCc3ccnc(N)c3)N(C(=O)[C@H](N)CCc3ccccc3)C2)C=CC(F)=C(F)C1
• InChI: InChI=1S/C28H33F2N5O3/c1-27(11-9-20(29)21(30)14-27)28(38)15-23(25(36)34-16-19-10-12-33-24(32)13-19)35(17-28)26(37)22(31)8-7-18-5-3-2-4-6-18/h2-6,9-13,22-23,38H,7-8,14-17,31H2,1H3,(H2,32,33)(H,34,36)/t22-,23+,27?,28+/m1/s1
• InChIKey: RMOCLJCEKCQQCB-RYSDPNMNSA-N
• XLogP: 2.69
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide (CID 167175940) is (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide is CC1([C@]2(O)C[C@@H](C(=O)NCc3ccnc(N)c3)N(C(=O)[C@H](N)CCc3ccccc3)C2)C=CC(F)=C(F)C1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is RMOCLJCEKCQQCB-RYSDPNMNSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-27(11-9-20(29)21(30)14-27)28(38)15-23(25(36)34-16-19-10-12-33-24(32)13-19)35(17-28)26(37)22(31)8-7-18-5-3-2-4-6-18/h2-6,9-13,22-23,38H,7-8,14-17,31H2,1H3,(H2,32,33)(H,34,36)/t22-,23+,27?,28+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(2-amino-4-pyridinyl)methyl]-4-(4,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167175940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).