ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate

C50H55N5O9 — CID 175509869

About ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate

ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 175509869) has the molecular formula C50H55N5O9 and a molecular weight of 870.02 g/mol. Its IUPAC name is ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 175509869
• Molecular Formula: C50H55N5O9
• Molecular Weight: 870.02 g/mol
• Exact Mass: 869.40
• IUPAC Name: ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2c(NC(=O)[C@H](Cc3ccc(N4CCN([C@H]5CCOC5)CC4=O)cc3)NC(=O)OCC3c4ccccc4-c4ccccc43)cccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C50H55N5O9/c1-49(2,3)63-46(58)43-27-38-40(16-11-17-42(38)55(43)48(60)64-50(4,5)6)51-45(57)41(52-47(59)62-30-39-36-14-9-7-12-34(36)35-13-8-10-15-37(35)39)26-31-18-20-32(21-19-31)54-24-23-53(28-44(54)56)33-22-25-61-29-33/h7-21,27,33,39,41H,22-26,28-30H2,1-6H3,(H,51,57)(H,52,59)/t33-,41-/m0/s1
• InChIKey: BLAPWIAMLMXOIU-GCBNJDDTSA-N
• XLogP: 7.91
• TPSA: 157.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.02
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The IUPAC name of ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 175509869) is ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

What is the SMILES notation for ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The canonical SMILES for ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1cc2c(NC(=O)[C@H](Cc3ccc(N4CCN([C@H]5CCOC5)CC4=O)cc3)NC(=O)OCC3c4ccccc4-c4ccccc43)cccc2n1C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The InChIKey is BLAPWIAMLMXOIU-GCBNJDDTSA-N. The full InChI is InChI=1S/C50H55N5O9/c1-49(2,3)63-46(58)43-27-38-40(16-11-17-42(38)55(43)48(60)64-50(4,5)6)51-45(57)41(52-47(59)62-30-39-36-14-9-7-12-34(36)35-13-8-10-15-37(35)39)26-31-18-20-32(21-19-31)54-24-23-53(28-44(54)56)33-22-25-61-29-33/h7-21,27,33,39,41H,22-26,28-30H2,1-6H3,(H,51,57)(H,52,59)/t33-,41-/m0/s1.

What are the key properties of ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 870.02 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[2-oxo-4-[(3S)-oxolan-3-yl]piperazin-1-yl]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 175509869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).