[(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate

C34H44N4O4 — CID 67876605

About [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate

[(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate (PubChem CID 67876605) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate
• PubChem CID: 67876605
• Molecular Formula: C34H44N4O4
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.34
• IUPAC Name: [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate
• SMILES: C=CC(C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](OC(N)=O)C(CC1c2ccccc2-c2ccccc21)c1cnc[nH]1)C(C)C
• InChI: InChI=1S/C34H44N4O4/c1-6-22(21(4)5)16-31(39)29(15-20(2)3)38-33(40)32(42-34(35)41)28(30-18-36-19-37-30)17-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h6-14,18-22,27-29,31-32,39H,1,15-17H2,2-5H3,(H2,35,41)(H,36,37)(H,38,40)/t22?,28?,29-,31-,32-/m0/s1
• InChIKey: AEBZOMKJEGQKSD-BDOOYGLKSA-N
• XLogP: 5.90
• TPSA: 130.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate?

The IUPAC name of [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate (CID 67876605) is [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate.

What is the SMILES notation for [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate?

The canonical SMILES for [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate is C=CC(C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](OC(N)=O)C(CC1c2ccccc2-c2ccccc21)c1cnc[nH]1)C(C)C.

What is the InChIKey of [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate?

The InChIKey is AEBZOMKJEGQKSD-BDOOYGLKSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-6-22(21(4)5)16-31(39)29(15-20(2)3)38-33(40)32(42-34(35)41)28(30-18-36-19-37-30)17-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h6-14,18-22,27-29,31-32,39H,1,15-17H2,2-5H3,(H2,35,41)(H,36,37)(H,38,40)/t22?,28?,29-,31-,32-/m0/s1.

What are the key properties of [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate?

[(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate has a molecular weight of 572.75 g/mol, XLogP of 5.90, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 67876605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).