tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C46H67N5O8 — CID 146665209

About tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]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-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 146665209) has the molecular formula C46H67N5O8 and a molecular weight of 818.07 g/mol. Its IUPAC name is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]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-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• PubChem CID: 146665209
• Molecular Formula: C46H67N5O8
• Molecular Weight: 818.07 g/mol
• Exact Mass: 817.50
• IUPAC Name: tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• SMILES: CC1=C(C)C(=O)C(CCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=CC1=O
• InChI: InChI=1S/C46H67N5O8/c1-29(2)26-36(49-45(58)59-46(7,8)9)22-20-35(27-33-16-11-10-12-17-33)44(57)51-25-15-19-38(51)43(56)50-37(42(55)48-30(3)4)18-13-14-24-47-40(53)23-21-34-28-39(52)31(5)32(6)41(34)54/h10-12,16-17,20,22,28-30,35-38H,13-15,18-19,21,23-27H2,1-9H3,(H,47,53)(H,48,55)(H,49,58)(H,50,56)/b22-20+/t35-,36-,37+,38+/m1/s1
• InChIKey: VFEWVEJMZOWJFW-JGUMQZOISA-N
• XLogP: 5.82
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.07
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]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-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 146665209) is tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]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-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]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-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is CC1=C(C)C(=O)C(CCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)NC(C)C)=CC1=O.

What is the InChIKey of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate?

The InChIKey is VFEWVEJMZOWJFW-JGUMQZOISA-N. The full InChI is InChI=1S/C46H67N5O8/c1-29(2)26-36(49-45(58)59-46(7,8)9)22-20-35(27-33-16-11-10-12-17-33)44(57)51-25-15-19-38(51)43(56)50-37(42(55)48-30(3)4)18-13-14-24-47-40(53)23-21-34-28-39(52)31(5)32(6)41(34)54/h10-12,16-17,20,22,28-30,35-38H,13-15,18-19,21,23-27H2,1-9H3,(H,47,53)(H,48,55)(H,49,58)(H,50,56)/b22-20+/t35-,36-,37+,38+/m1/s1.

What are the key properties of tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]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-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate has a molecular weight of 818.07 g/mol, XLogP of 5.82, 20 rotatable bonds, 4 hydrogen bond donors, and 8 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-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate is sourced from PubChem (CID 146665209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).