ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C48H63F5N4O10S — CID 155588099

About ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588099) has the molecular formula C48H63F5N4O10S and a molecular weight of 983.11 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588099
• Molecular Formula: C48H63F5N4O10S
• Molecular Weight: 983.11 g/mol
• Exact Mass: 982.42
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1cccc(S(F)(F)(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H63F5N4O10S/c1-46(2,3)65-40(58)25-24-38(43(61)67-48(7,8)9)56-44(62)55-37(42(60)66-47(4,5)6)23-14-15-26-54-41(59)39(28-30-17-16-18-31(27-30)68(49,50,51,52)53)57-45(63)64-29-36-34-21-12-10-19-32(34)33-20-11-13-22-35(33)36/h10-13,16-22,27,36-39H,14-15,23-26,28-29H2,1-9H3,(H,54,59)(H,57,63)(H2,55,56,62)/t37-,38-,39-/m0/s1
• InChIKey: FNIWSGRNQKFCHV-IGMOWHQGSA-N
• XLogP: 9.92
• TPSA: 187.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.11
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588099) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1cccc(S(F)(F)(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is FNIWSGRNQKFCHV-IGMOWHQGSA-N. The full InChI is InChI=1S/C48H63F5N4O10S/c1-46(2,3)65-40(58)25-24-38(43(61)67-48(7,8)9)56-44(62)55-37(42(60)66-47(4,5)6)23-14-15-26-54-41(59)39(28-30-17-16-18-31(27-30)68(49,50,51,52)53)57-45(63)64-29-36-34-21-12-10-19-32(34)33-20-11-13-22-35(33)36/h10-13,16-22,27,36-39H,14-15,23-26,28-29H2,1-9H3,(H,54,59)(H,57,63)(H2,55,56,62)/t37-,38-,39-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 983.11 g/mol, XLogP of 9.92, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).