tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

C43H58ClN5O7 — CID 18791667

About tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 18791667) has the molecular formula C43H58ClN5O7 and a molecular weight of 792.42 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
• PubChem CID: 18791667
• Molecular Formula: C43H58ClN5O7
• Molecular Weight: 792.42 g/mol
• Exact Mass: 791.40
• IUPAC Name: tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
• SMILES: Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCNC(=O)OC(C)(C)C)c(Cl)c2)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1
• InChI: InChI=1S/C43H58ClN5O7/c1-30-17-20-36(38(28-30)55-26-12-8-9-16-39(50)49-24-21-32(22-25-49)47(5)6)48(7)41(52)31-18-19-35(34(44)29-31)46-40(51)33-14-10-11-15-37(33)54-27-13-23-45-42(53)56-43(2,3)4/h10-11,14-15,17-20,28-29,32H,8-9,12-13,16,21-27H2,1-7H3,(H,45,53)(H,46,51)
• InChIKey: IZVJVFYVYAPPSK-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 129.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.42
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (CID 18791667) is tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccccc3OCCCNC(=O)OC(C)(C)C)c(Cl)c2)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1.

What is the InChIKey of tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

The InChIKey is IZVJVFYVYAPPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58ClN5O7/c1-30-17-20-36(38(28-30)55-26-12-8-9-16-39(50)49-24-21-32(22-25-49)47(5)6)48(7)41(52)31-18-19-35(34(44)29-31)46-40(51)33-14-10-11-15-37(33)54-27-13-23-45-42(53)56-43(2,3)4/h10-11,14-15,17-20,28-29,32H,8-9,12-13,16,21-27H2,1-7H3,(H,45,53)(H,46,51).

What are the key properties of tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?

tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 792.42 g/mol, XLogP of 7.96, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 18791667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).