tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C40H43N7O6 — CID 11707484

About tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 11707484) has the molecular formula C40H43N7O6 and a molecular weight of 717.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 11707484
• Molecular Formula: C40H43N7O6
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.33
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O
• InChI: InChI=1S/C40H43N7O6/c1-40(2,3)53-39(52)46-30(18-23-21-42-27-15-9-7-13-24(23)27)36(49)45-31-20-32-34-26(25-14-8-10-16-28(25)43-34)19-33(47(32)38(31)51)37(50)44-29(35(41)48)17-22-11-5-4-6-12-22/h4-16,21,29-33,42-43H,17-20H2,1-3H3,(H2,41,48)(H,44,50)(H,45,49)(H,46,52)/t29-,30+,31+,32-,33+/m1/s1
• InChIKey: DPMPSXPQCRVCLR-CYEGLCQHSA-N
• XLogP: 3.68
• TPSA: 191.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 11707484) is tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1C[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N2C1=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is DPMPSXPQCRVCLR-CYEGLCQHSA-N. The full InChI is InChI=1S/C40H43N7O6/c1-40(2,3)53-39(52)46-30(18-23-21-42-27-15-9-7-13-24(23)27)36(49)45-31-20-32-34-26(25-14-8-10-16-28(25)43-34)19-33(47(32)38(31)51)37(50)44-29(35(41)48)17-22-11-5-4-6-12-22/h4-16,21,29-33,42-43H,17-20H2,1-3H3,(H2,41,48)(H,44,50)(H,45,49)(H,46,52)/t29-,30+,31+,32-,33+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 717.83 g/mol, XLogP of 3.68, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11707484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).