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)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate

C47H69N5O9 — CID 146665631

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)propoxycarbonylamino]-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)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (PubChem CID 146665631) has the molecular formula C47H69N5O9 and a molecular weight of 848.09 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)propoxycarbonylamino]-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)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
• PubChem CID: 146665631
• Molecular Formula: C47H69N5O9
• Molecular Weight: 848.09 g/mol
• Exact Mass: 847.51
• 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)propoxycarbonylamino]-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(CCCOC(=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/C47H69N5O9/c1-30(2)27-37(50-46(59)61-47(7,8)9)23-22-36(28-34-17-11-10-12-18-34)44(57)52-25-15-21-39(52)43(56)51-38(42(55)49-31(3)4)20-13-14-24-48-45(58)60-26-16-19-35-29-40(53)32(5)33(6)41(35)54/h10-12,17-18,22-23,29-31,36-39H,13-16,19-21,24-28H2,1-9H3,(H,48,58)(H,49,55)(H,50,59)(H,51,56)/b23-22+/t36-,37-,38+,39+/m1/s1
• InChIKey: KQSXHYPJLALYAY-WKHWSRCRSA-N
• XLogP: 6.43
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.09
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
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-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]-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)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate (CID 146665631) 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)propoxycarbonylamino]-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)propoxycarbonylamino]-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)propoxycarbonylamino]-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(CCCOC(=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)propoxycarbonylamino]-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 KQSXHYPJLALYAY-WKHWSRCRSA-N. The full InChI is InChI=1S/C47H69N5O9/c1-30(2)27-37(50-46(59)61-47(7,8)9)23-22-36(28-34-17-11-10-12-18-34)44(57)52-25-15-21-39(52)43(56)51-38(42(55)49-31(3)4)20-13-14-24-48-45(58)60-26-16-19-35-29-40(53)32(5)33(6)41(35)54/h10-12,17-18,22-23,29-31,36-39H,13-16,19-21,24-28H2,1-9H3,(H,48,58)(H,49,55)(H,50,59)(H,51,56)/b23-22+/t36-,37-,38+,39+/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)propoxycarbonylamino]-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)propoxycarbonylamino]-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 848.09 g/mol, XLogP of 6.43, 21 rotatable bonds, 4 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-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]-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 146665631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).