tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate

C38H44N4O8 — CID 10349630

About tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 10349630) has the molecular formula C38H44N4O8 and a molecular weight of 684.79 g/mol. Its IUPAC name is tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 10349630
• Molecular Formula: C38H44N4O8
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.32
• IUPAC Name: tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate
• SMILES: COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C1Cc2ccccc2N1C(=O)C1Cc2ccccc2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H44N4O8/c1-38(2,3)50-37(47)42-30-20-11-9-17-27(30)23-32(42)34(44)41-29-19-10-8-16-26(29)22-31(41)33(43)40-28(35(45)48-4)18-12-13-21-39-36(46)49-24-25-14-6-5-7-15-25/h5-11,14-17,19-20,28,31-32H,12-13,18,21-24H2,1-4H3,(H,39,46)(H,40,43)
• InChIKey: GKYGBJABPHBINI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate (CID 10349630) is tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate is COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C1Cc2ccccc2N1C(=O)C1Cc2ccccc2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is GKYGBJABPHBINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O8/c1-38(2,3)50-37(47)42-30-20-11-9-17-27(30)23-32(42)34(44)41-29-19-10-8-16-26(29)22-31(41)33(43)40-28(35(45)48-4)18-12-13-21-39-36(46)49-24-25-14-6-5-7-15-25/h5-11,14-17,19-20,28,31-32H,12-13,18,21-24H2,1-4H3,(H,39,46)(H,40,43).

What are the key properties of tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate?

tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 684.79 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 10349630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).