methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate

C36H50N8O8 — CID 136599271

About methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate

methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate (PubChem CID 136599271) has the molecular formula C36H50N8O8 and a molecular weight of 722.84 g/mol. Its IUPAC name is methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate
• PubChem CID: 136599271
• Molecular Formula: C36H50N8O8
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.38
• IUPAC Name: methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate
• SMILES: CCN(CCOC(=O)NCCC(C)(C)CC(C)CNC(=O)Nc1nc(C)cc(=O)[nH]1)c1ccc(NC2=C(C)C(=O)C(=O)C(NC(=O)OC)=C2)c(C)c1
• InChI: InChI=1S/C36H50N8O8/c1-9-44(25-10-11-26(22(3)16-25)40-27-18-28(41-35(50)51-8)31(47)30(46)24(27)5)14-15-52-34(49)37-13-12-36(6,7)19-21(2)20-38-33(48)43-32-39-23(4)17-29(45)42-32/h10-11,16-18,21,40H,9,12-15,19-20H2,1-8H3,(H,37,49)(H,41,50)(H3,38,39,42,43,45,48)
• InChIKey: QNDNGMGOIKPNOW-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 212.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate?

The IUPAC name of methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate (CID 136599271) is methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate.

What is the SMILES notation for methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate?

The canonical SMILES for methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate is CCN(CCOC(=O)NCCC(C)(C)CC(C)CNC(=O)Nc1nc(C)cc(=O)[nH]1)c1ccc(NC2=C(C)C(=O)C(=O)C(NC(=O)OC)=C2)c(C)c1.

What is the InChIKey of methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate?

The InChIKey is QNDNGMGOIKPNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O8/c1-9-44(25-10-11-26(22(3)16-25)40-27-18-28(41-35(50)51-8)31(47)30(46)24(27)5)14-15-52-34(49)37-13-12-36(6,7)19-21(2)20-38-33(48)43-32-39-23(4)17-29(45)42-32/h10-11,16-18,21,40H,9,12-15,19-20H2,1-8H3,(H,37,49)(H,41,50)(H3,38,39,42,43,45,48).

What are the key properties of methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate?

methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate has a molecular weight of 722.84 g/mol, XLogP of 4.28, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[4-[ethyl-[2-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]ethyl]amino]-2-methylanilino]-4-methyl-5,6-dioxocyclohexa-1,3-dien-1-yl]carbamate is sourced from PubChem (CID 136599271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).