tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C50H67N5O7 — CID 155662160

About tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 155662160) has the molecular formula C50H67N5O7 and a molecular weight of 850.11 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• PubChem CID: 155662160
• Molecular Formula: C50H67N5O7
• Molecular Weight: 850.11 g/mol
• Exact Mass: 849.50
• IUPAC Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• SMILES: CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1NC(=O)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C50H67N5O7/c1-33(2)30-37(53-49(60)62-50(5,6)7)27-26-36(31-35-18-9-8-10-19-35)47(58)55-29-17-25-44(55)54-46(57)42(45(56)52-34(3)4)24-15-16-28-51-48(59)61-32-43-40-22-13-11-20-38(40)39-21-12-14-23-41(39)43/h8-14,18-23,26-27,33-34,36-37,42-44H,15-17,24-25,28-32H2,1-7H3,(H,51,59)(H,52,56)(H,53,60)(H,54,57)/b27-26+/t36-,37-,42+,44+/m1/s1
• InChIKey: RHMXCNBXGJPHER-GAQZDKLVSA-N
• XLogP: 8.26
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.11
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 155662160) is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1NC(=O)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The InChIKey is RHMXCNBXGJPHER-GAQZDKLVSA-N. The full InChI is InChI=1S/C50H67N5O7/c1-33(2)30-37(53-49(60)62-50(5,6)7)27-26-36(31-35-18-9-8-10-19-35)47(58)55-29-17-25-44(55)54-46(57)42(45(56)52-34(3)4)24-15-16-28-51-48(59)61-32-43-40-22-13-11-20-38(40)39-21-12-14-23-41(39)43/h8-14,18-23,26-27,33-34,36-37,42-44H,15-17,24-25,28-32H2,1-7H3,(H,51,59)(H,52,56)(H,53,60)(H,54,57)/b27-26+/t36-,37-,42+,44+/m1/s1.

What are the key properties of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 850.11 g/mol, XLogP of 8.26, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(propan-2-ylcarbamoyl)hexanoyl]amino]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 155662160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).