tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate

C36H49N3O8 — CID 138631470

About tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate

tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate (PubChem CID 138631470) has the molecular formula C36H49N3O8 and a molecular weight of 651.80 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
• PubChem CID: 138631470
• Molecular Formula: C36H49N3O8
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.35
• IUPAC Name: tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
• SMILES: CC(C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H49N3O8/c1-22(2)37-32(42)28(17-19-30(40)46-35(3,4)5)38-33(43)29(18-20-31(41)47-36(6,7)8)39-34(44)45-21-27-25-15-11-9-13-23(25)24-14-10-12-16-26(24)27/h9-16,22,27-29H,17-21H2,1-8H3,(H,37,42)(H,38,43)(H,39,44)/t28?,29-/m0/s1
• InChIKey: UJTJSTXKXLQXCT-XIJSCUBXSA-N
• XLogP: 5.15
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate?

The IUPAC name of tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate (CID 138631470) is tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate.

What is the SMILES notation for tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate?

The canonical SMILES for tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate is CC(C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate?

The InChIKey is UJTJSTXKXLQXCT-XIJSCUBXSA-N. The full InChI is InChI=1S/C36H49N3O8/c1-22(2)37-32(42)28(17-19-30(40)46-35(3,4)5)38-33(43)29(18-20-31(41)47-36(6,7)8)39-34(44)45-21-27-25-15-11-9-13-23(25)24-14-10-12-16-26(24)27/h9-16,22,27-29H,17-21H2,1-8H3,(H,37,42)(H,38,43)(H,39,44)/t28?,29-/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate?

tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate has a molecular weight of 651.80 g/mol, XLogP of 5.15, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 138631470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).