(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide

C23H38F2N4O3 — CID 143012048

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 143012048) has the molecular formula C23H38F2N4O3 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143012048
• Molecular Formula: C23H38F2N4O3
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.29
• IUPAC Name: (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CNCCC1=CCCC(O)=C1)CC(F)F
• InChI: InChI=1S/C23H38F2N4O3/c1-23(2,3)20(26)22(32)29-11-5-8-18(29)21(31)28-16(13-19(24)25)14-27-10-9-15-6-4-7-17(30)12-15/h6,12,16,18-20,27,30H,4-5,7-11,13-14,26H2,1-3H3,(H,28,31)/t16-,18-,20+/m0/s1
• InChIKey: SXBXHBGGDRCGTH-XKGZKEIXSA-N
• XLogP: 2.63
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide (CID 143012048) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CNCCC1=CCCC(O)=C1)CC(F)F.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is SXBXHBGGDRCGTH-XKGZKEIXSA-N. The full InChI is InChI=1S/C23H38F2N4O3/c1-23(2,3)20(26)22(32)29-11-5-8-18(29)21(31)28-16(13-19(24)25)14-27-10-9-15-6-4-7-17(30)12-15/h6,12,16,18-20,27,30H,4-5,7-11,13-14,26H2,1-3H3,(H,28,31)/t16-,18-,20+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 456.58 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143012048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).