(2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide

C32H42N8O2 — CID 70986100

About (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide

(2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide (PubChem CID 70986100) has the molecular formula C32H42N8O2 and a molecular weight of 570.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide
• PubChem CID: 70986100
• Molecular Formula: C32H42N8O2
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.34
• IUPAC Name: (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide
• SMILES: C=N/C=C(\NC1CCCN1C(=O)[C@H](C)N)c1ccc(-c2ccc(-c3cnc(CCCN(C)C(=O)[C@H](C)N)[nH]3)cc2)cc1
• InChI: InChI=1S/C32H42N8O2/c1-21(33)31(41)39(4)17-5-7-29-36-20-28(37-29)26-15-11-24(12-16-26)23-9-13-25(14-10-23)27(19-35-3)38-30-8-6-18-40(30)32(42)22(2)34/h9-16,19-22,30,38H,3,5-8,17-18,33-34H2,1-2,4H3,(H,36,37)/b27-19-/t21-,22-,30?/m0/s1
• InChIKey: ZLFMSYRNUNTILC-YWLIJPNMSA-N
• XLogP: 3.37
• TPSA: 145.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide?

The IUPAC name of (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide (CID 70986100) is (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide?

The canonical SMILES for (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide is C=N/C=C(\NC1CCCN1C(=O)[C@H](C)N)c1ccc(-c2ccc(-c3cnc(CCCN(C)C(=O)[C@H](C)N)[nH]3)cc2)cc1.

What is the InChIKey of (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide?

The InChIKey is ZLFMSYRNUNTILC-YWLIJPNMSA-N. The full InChI is InChI=1S/C32H42N8O2/c1-21(33)31(41)39(4)17-5-7-29-36-20-28(37-29)26-15-11-24(12-16-26)23-9-13-25(14-10-23)27(19-35-3)38-30-8-6-18-40(30)32(42)22(2)34/h9-16,19-22,30,38H,3,5-8,17-18,33-34H2,1-2,4H3,(H,36,37)/b27-19-/t21-,22-,30?/m0/s1.

What are the key properties of (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide?

(2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide has a molecular weight of 570.74 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[3-[5-[4-[4-[(Z)-1-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]amino]-2-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]propyl]-N-methylpropanamide is sourced from PubChem (CID 70986100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).