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

C41H63N5O9 — CID 167147165

About 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]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-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate (PubChem CID 167147165) has the molecular formula C41H63N5O9 and a molecular weight of 769.98 g/mol. Its IUPAC name is 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]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-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate
• PubChem CID: 167147165
• Molecular Formula: C41H63N5O9
• Molecular Weight: 769.98 g/mol
• Exact Mass: 769.46
• IUPAC Name: 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate
• SMILES: CC1=C(C)C(=O)C(CCCOC(=O)NCCCCC(NC(=O)C2CCCN2C(=O)C/C=C/C(CC(C)C)NC(=O)OCC2CC2)C(=O)NC(C)C)=C(C)C1=O
• InChI: InChI=1S/C41H63N5O9/c1-25(2)23-31(44-41(53)55-24-30-18-19-30)13-10-17-35(47)46-21-11-16-34(46)39(51)45-33(38(50)43-26(3)4)15-8-9-20-42-40(52)54-22-12-14-32-29(7)36(48)27(5)28(6)37(32)49/h10,13,25-26,30-31,33-34H,8-9,11-12,14-24H2,1-7H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)/b13-10+
• InChIKey: WGTJXBDOPXIUMB-JLHYYAGUSA-N
• XLogP: 4.97
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.98
LogP ≤ 5	4.97
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 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]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-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate (CID 167147165) is 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]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-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]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-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate is CC1=C(C)C(=O)C(CCCOC(=O)NCCCCC(NC(=O)C2CCCN2C(=O)C/C=C/C(CC(C)C)NC(=O)OCC2CC2)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-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate?

The InChIKey is WGTJXBDOPXIUMB-JLHYYAGUSA-N. The full InChI is InChI=1S/C41H63N5O9/c1-25(2)23-31(44-41(53)55-24-30-18-19-30)13-10-17-35(47)46-21-11-16-34(46)39(51)45-33(38(50)43-26(3)4)15-8-9-20-42-40(52)54-22-12-14-32-29(7)36(48)27(5)28(6)37(32)49/h10,13,25-26,30-31,33-34H,8-9,11-12,14-24H2,1-7H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)/b13-10+.

What are the key properties of 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]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-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate has a molecular weight of 769.98 g/mol, XLogP of 4.97, 21 rotatable bonds, 4 hydrogen bond donors, and 9 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-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate is sourced from PubChem (CID 167147165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).