[1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

About [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 158370487) has the molecular formula C42H57N5O6 and a molecular weight of 727.95 g/mol. Its IUPAC name is [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name	[1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID	158370487
Molecular Formula	C42H57N5O6
Molecular Weight	727.95 g/mol
Exact Mass	727.43
IUPAC Name	[1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILES	COCC(=O)N(C)CCCC(=O)Cc1ccc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChI	InChI=1S/C42H57N5O6/c1-45(41(50)32-52-3)26-12-15-36(48)31-33-19-21-35(22-20-33)43-25-11-5-8-18-40(49)46(2)29-30-47-27-23-37(24-28-47)53-42(51)44-39-17-10-9-16-38(39)34-13-6-4-7-14-34/h4,6-7,9-10,13-14,16-17,19-22,37,43H,5,8,11-12,15,18,23-32H2,1-3H3,(H,44,51)
InChIKey	GNUXNKFAACGMAB-UHFFFAOYSA-N
XLogP	6.49
TPSA	120.52 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	21
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.95
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 158370487) is [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COCC(=O)N(C)CCCC(=O)Cc1ccc(NCCCCCC(=O)N(C)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1.

What is the InChIKey of [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is GNUXNKFAACGMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N5O6/c1-45(41(50)32-52-3)26-12-15-36(48)31-33-19-21-35(22-20-33)43-25-11-5-8-18-40(49)46(2)29-30-47-27-23-37(24-28-47)53-42(51)44-39-17-10-9-16-38(39)34-13-6-4-7-14-34/h4,6-7,9-10,13-14,16-17,19-22,37,43H,5,8,11-12,15,18,23-32H2,1-3H3,(H,44,51).

What are the key properties of [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 727.95 g/mol, XLogP of 6.49, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[4-[5-[(2-methoxyacetyl)-methylamino]-2-oxopentyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 158370487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).