(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide

C34H39F2N5O4 — CID 175112798

About (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide

(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide (PubChem CID 175112798) has the molecular formula C34H39F2N5O4 and a molecular weight of 619.71 g/mol. Its IUPAC name is (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide.

Molecular Properties

• Compound Name: (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide
• PubChem CID: 175112798
• Molecular Formula: C34H39F2N5O4
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.30
• IUPAC Name: (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide
• SMILES: CC(=O)N(CC[C@H](N)C(=O)NCCN1C(=O)C=CC1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H39F2N5O4/c1-22(42)40(16-14-28(37)33(45)38-15-17-41-30(43)12-13-31(41)44)32(34(2,3)4)29-18-24(26-19-25(35)10-11-27(26)36)21-39(29)20-23-8-6-5-7-9-23/h5-13,18-19,21,28,32H,14-17,20,37H2,1-4H3,(H,38,45)/t28-,32-/m0/s1
• InChIKey: OVQSCYJZJVFSLR-IUDBTDONSA-N
• XLogP: 4.18
• TPSA: 117.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide?

The IUPAC name of (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide (CID 175112798) is (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide.

What is the SMILES notation for (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide?

The canonical SMILES for (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide is CC(=O)N(CC[C@H](N)C(=O)NCCN1C(=O)C=CC1=O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide?

The InChIKey is OVQSCYJZJVFSLR-IUDBTDONSA-N. The full InChI is InChI=1S/C34H39F2N5O4/c1-22(42)40(16-14-28(37)33(45)38-15-17-41-30(43)12-13-31(41)44)32(34(2,3)4)29-18-24(26-19-25(35)10-11-27(26)36)21-39(29)20-23-8-6-5-7-9-23/h5-13,18-19,21,28,32H,14-17,20,37H2,1-4H3,(H,38,45)/t28-,32-/m0/s1.

What are the key properties of (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide?

(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide has a molecular weight of 619.71 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]butanamide is sourced from PubChem (CID 175112798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).