3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate

C43H65N5O6 — CID 150143452

About 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate

3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate (PubChem CID 150143452) has the molecular formula C43H65N5O6 and a molecular weight of 748.02 g/mol. Its IUPAC name is 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate.

Molecular Properties

• Compound Name: 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate
• PubChem CID: 150143452
• Molecular Formula: C43H65N5O6
• Molecular Weight: 748.02 g/mol
• Exact Mass: 747.49
• IUPAC Name: 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate
• SMILES: CC1=C(C)C(=O)C(CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C[C@H](/C=C/[C@@H](N)CC(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O
• InChI: InChI=1S/C43H65N5O6/c1-28(2)25-35(44)21-20-34(26-33-15-9-8-10-16-33)27-48-23-13-19-38(48)42(52)47-37(41(51)46-29(3)4)18-11-12-22-45-43(53)54-24-14-17-36-32(7)39(49)30(5)31(6)40(36)50/h8-10,15-16,20-21,28-29,34-35,37-38H,11-14,17-19,22-27,44H2,1-7H3,(H,45,53)(H,46,51)(H,47,52)/b21-20+/t34-,35-,37+,38+/m1/s1
• InChIKey: FDTOURJTQBPSNM-BUDZLPDBSA-N
• XLogP: 5.73
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.02
LogP ≤ 5	5.73
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 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate?

The IUPAC name of 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate (CID 150143452) is 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate.

What is the SMILES notation for 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate?

The canonical SMILES for 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate is CC1=C(C)C(=O)C(CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C[C@H](/C=C/[C@@H](N)CC(C)C)Cc2ccccc2)C(=O)NC(C)C)=C(C)C1=O.

What is the InChIKey of 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate?

The InChIKey is FDTOURJTQBPSNM-BUDZLPDBSA-N. The full InChI is InChI=1S/C43H65N5O6/c1-28(2)25-35(44)21-20-34(26-33-15-9-8-10-16-33)27-48-23-13-19-38(48)42(52)47-37(41(51)46-29(3)4)18-11-12-22-45-43(53)54-24-14-17-36-32(7)39(49)30(5)31(6)40(36)50/h8-10,15-16,20-21,28-29,34-35,37-38H,11-14,17-19,22-27,44H2,1-7H3,(H,45,53)(H,46,51)(H,47,52)/b21-20+/t34-,35-,37+,38+/m1/s1.

What are the key properties of 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate?

3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate has a molecular weight of 748.02 g/mol, XLogP of 5.73, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(5S)-5-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate is sourced from PubChem (CID 150143452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).