tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate

C37H46N4O6 — CID 131733680

About tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate (PubChem CID 131733680) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
• PubChem CID: 131733680
• Molecular Formula: C37H46N4O6
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.34
• IUPAC Name: tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H46N4O6/c1-37(2,3)47-35(44)39-22-14-5-4-13-21-38-33(42)24-40-34(43)32(23-26-15-7-6-8-16-26)41-36(45)46-25-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h6-12,15-20,31-32H,4-5,13-14,21-25H2,1-3H3,(H,38,42)(H,39,44)(H,40,43)(H,41,45)/t32-/m0/s1
• InChIKey: KXBFSKCYMHRJQL-YTTGMZPUSA-N
• XLogP: 5.45
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	5.45
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 tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate (CID 131733680) is tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate?

The InChIKey is KXBFSKCYMHRJQL-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-37(2,3)47-35(44)39-22-14-5-4-13-21-38-33(42)24-40-34(43)32(23-26-15-7-6-8-16-26)41-36(45)46-25-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h6-12,15-20,31-32H,4-5,13-14,21-25H2,1-3H3,(H,38,42)(H,39,44)(H,40,43)(H,41,45)/t32-/m0/s1.

What are the key properties of tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate?

tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate has a molecular weight of 642.80 g/mol, XLogP of 5.45, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate is sourced from PubChem (CID 131733680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).