trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C31H47N5O7 — CID 135091301

About trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135091301) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

• Compound Name: trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• PubChem CID: 135091301
• Molecular Formula: C31H47N5O7
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.35
• IUPAC Name: trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• SMILES: CCOCC(=O)N1CCC(C(=O)N2CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)CCC2)CC1
• InChI: InChI=1S/C31H47N5O7/c1-5-43-21-28(38)35-18-13-24(14-19-35)30(40)36-16-6-8-27(37)33-26(20-23-9-11-25(42-4)12-10-23)31(41)34(3)22(2)29(39)32-15-7-17-36/h9-12,22,24,26H,5-8,13-21H2,1-4H3,(H,32,39)(H,33,37)/t22-,26-/m0/s1
• InChIKey: QVQYKSJNUALJJO-NVQXNPDNSA-N
• XLogP: 0.97
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The IUPAC name of trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135091301) is trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

What is the SMILES notation for trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The canonical SMILES for trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is CCOCC(=O)N1CCC(C(=O)N2CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)CCC2)CC1.

What is the InChIKey of trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The InChIKey is QVQYKSJNUALJJO-NVQXNPDNSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-5-43-21-28(38)35-18-13-24(14-19-35)30(40)36-16-6-8-27(37)33-26(20-23-9-11-25(42-4)12-10-23)31(41)34(3)22(2)29(39)32-15-7-17-36/h9-12,22,24,26H,5-8,13-21H2,1-4H3,(H,32,39)(H,33,37)/t22-,26-/m0/s1.

What are the key properties of trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 601.75 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135091301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).