tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C49H70N4O9 — CID 157461545

About tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 157461545) has the molecular formula C49H70N4O9 and a molecular weight of 859.12 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]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-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• PubChem CID: 157461545
• Molecular Formula: C49H70N4O9
• Molecular Weight: 859.12 g/mol
• Exact Mass: 858.51
• IUPAC Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• SMILES: CC1=C(C)C(=O)C(CCCOC(=O)NCCCC[C@H](CC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC2CC2)=C(C)C1=O
• InChI: InChI=1S/C49H70N4O9/c1-31(2)28-39(52-48(60)62-49(6,7)8)22-21-37(29-35-16-10-9-11-17-35)46(58)53-26-14-20-41(53)42(54)30-36(45(57)51-38-23-24-38)18-12-13-25-50-47(59)61-27-15-19-40-34(5)43(55)32(3)33(4)44(40)56/h9-11,16-17,21-22,31,36-39,41H,12-15,18-20,23-30H2,1-8H3,(H,50,59)(H,51,57)(H,52,60)/b22-21+/t36-,37-,39-,41+/m1/s1
• InChIKey: BTZFYUHSGOBMCV-PIEOKGAXSA-N
• XLogP: 7.67
• TPSA: 177.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.12
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]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-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 157461545) is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]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-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]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-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC1=C(C)C(=O)C(CCCOC(=O)NCCCC[C@H](CC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC2CC2)=C(C)C1=O.

What is the InChIKey of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The InChIKey is BTZFYUHSGOBMCV-PIEOKGAXSA-N. The full InChI is InChI=1S/C49H70N4O9/c1-31(2)28-39(52-48(60)62-49(6,7)8)22-21-37(29-35-16-10-9-11-17-35)46(58)53-26-14-20-41(53)42(54)30-36(45(57)51-38-23-24-38)18-12-13-25-50-47(59)61-27-15-19-40-34(5)43(55)32(3)33(4)44(40)56/h9-11,16-17,21-22,31,36-39,41H,12-15,18-20,23-30H2,1-8H3,(H,50,59)(H,51,57)(H,52,60)/b22-21+/t36-,37-,39-,41+/m1/s1.

What are the key properties of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 859.12 g/mol, XLogP of 7.67, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[(3R)-3-(cyclopropylcarbamoyl)-7-[3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]heptanoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 157461545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).