(2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide

C33H43FN8O3 — CID 46897441

About (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide

(2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 46897441) has the molecular formula C33H43FN8O3 and a molecular weight of 618.76 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide
• PubChem CID: 46897441
• Molecular Formula: C33H43FN8O3
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.34
• IUPAC Name: (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide
• SMILES: CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC[C@H](CNC(=O)[C@H](N)Cc2ccc(F)cc2)N[C@@H](CCCN=C(N)N)C1=O
• InChI: InChI=1S/C33H43FN8O3/c1-38-31(44)29(19-22-8-11-23-5-2-3-6-24(23)17-22)42-16-14-26(41-28(32(42)45)7-4-15-39-33(36)37)20-40-30(43)27(35)18-21-9-12-25(34)13-10-21/h2-3,5-6,8-13,17,26-29,41H,4,7,14-16,18-20,35H2,1H3,(H,38,44)(H,40,43)(H4,36,37,39)/t26-,27-,28+,29+/m1/s1
• InChIKey: LIIOCGLVFPJSKV-GKQHHHCTSA-N
• XLogP: 0.93
• TPSA: 180.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide?

The IUPAC name of (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide (CID 46897441) is (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide?

The canonical SMILES for (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide is CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC[C@H](CNC(=O)[C@H](N)Cc2ccc(F)cc2)N[C@@H](CCCN=C(N)N)C1=O.

What is the InChIKey of (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide?

The InChIKey is LIIOCGLVFPJSKV-GKQHHHCTSA-N. The full InChI is InChI=1S/C33H43FN8O3/c1-38-31(44)29(19-22-8-11-23-5-2-3-6-24(23)17-22)42-16-14-26(41-28(32(42)45)7-4-15-39-33(36)37)20-40-30(43)27(35)18-21-9-12-25(34)13-10-21/h2-3,5-6,8-13,17,26-29,41H,4,7,14-16,18-20,35H2,1H3,(H,38,44)(H,40,43)(H4,36,37,39)/t26-,27-,28+,29+/m1/s1.

What are the key properties of (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide?

(2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 618.76 g/mol, XLogP of 0.93, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[[(3S,5R)-3-[3-(diaminomethylideneamino)propyl]-1-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 46897441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).