9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H41N3O6 — CID 161160641

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161160641) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 161160641
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)NCCCCCOCCO
• InChI: InChI=1S/C30H41N3O6/c1-20(2)27(29(36)32-21(3)28(35)31-15-9-4-10-17-38-18-16-34)33-30(37)39-19-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h5-8,11-14,20-21,26-27,34H,4,9-10,15-19H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t21-,27-/m0/s1
• InChIKey: MLBBQCBCBQWMBA-IDISGSTGSA-N
• XLogP: 3.35
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161160641) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)NCCCCCOCCO.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MLBBQCBCBQWMBA-IDISGSTGSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-20(2)27(29(36)32-21(3)28(35)31-15-9-4-10-17-38-18-16-34)33-30(37)39-19-26-24-13-7-5-11-22(24)23-12-6-8-14-25(23)26/h5-8,11-14,20-21,26-27,34H,4,9-10,15-19H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)/t21-,27-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 539.67 g/mol, XLogP of 3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[5-(2-hydroxyethoxy)pentylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161160641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).