N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide

C41H47N5O3 — CID 140518001

IUPACN-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C1N[C@@H]([C@H](Cc2ccc(-c3ccccc3)cc2)N(CC2CCNCC2)C(=O)C2CCCNC2)C(=O)N[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C41H47N5O3/c47-39-36(24-30-14-17-32-9-4-5-10-34(32)23-30)44-40(48)38(45-39)37(25-28-12-15-33(16-13-28)31-7-2-1-3-8-31)46(27-29-18-21-42-22-19-29)41(49)35-11-6-20-43-26-35/h1-5,7-10,12-17,23,29,35-38,42-43H,6,11,18-22,24-27H2,(H,44,48)(H,45,47)/t35?,36-,37-,38-/m0/s1
InChIKeyNWUZVYWGACKXPG-MYHQZBQWSA-N
MW657.86 g/mol
LogP4.47
Rot. Bonds10

About N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide

N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 140518001) has the molecular formula C41H47N5O3 and a molecular weight of 657.86 g/mol. Its IUPAC name is N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide
PubChem CID140518001
Molecular FormulaC41H47N5O3
Molecular Weight657.86 g/mol
Exact Mass657.37
IUPAC NameN-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C1N[C@@H]([C@H](Cc2ccc(-c3ccccc3)cc2)N(CC2CCNCC2)C(=O)C2CCCNC2)C(=O)N[C@H]1Cc1ccc2ccccc2c1
InChIInChI=1S/C41H47N5O3/c47-39-36(24-30-14-17-32-9-4-5-10-34(32)23-30)44-40(48)38(45-39)37(25-28-12-15-33(16-13-28)31-7-2-1-3-8-31)46(27-29-18-21-42-22-19-29)41(49)35-11-6-20-43-26-35/h1-5,7-10,12-17,23,29,35-38,42-43H,6,11,18-22,24-27H2,(H,44,48)(H,45,47)/t35?,36-,37-,38-/m0/s1
InChIKeyNWUZVYWGACKXPG-MYHQZBQWSA-N
XLogP4.47
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.86
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide (CID 140518001) is N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide is O=C1N[C@@H]([C@H](Cc2ccc(-c3ccccc3)cc2)N(CC2CCNCC2)C(=O)C2CCCNC2)C(=O)N[C@H]1Cc1ccc2ccccc2c1.
What is the InChIKey of N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is NWUZVYWGACKXPG-MYHQZBQWSA-N. The full InChI is InChI=1S/C41H47N5O3/c47-39-36(24-30-14-17-32-9-4-5-10-34(32)23-30)44-40(48)38(45-39)37(25-28-12-15-33(16-13-28)31-7-2-1-3-8-31)46(27-29-18-21-42-22-19-29)41(49)35-11-6-20-43-26-35/h1-5,7-10,12-17,23,29,35-38,42-43H,6,11,18-22,24-27H2,(H,44,48)(H,45,47)/t35?,36-,37-,38-/m0/s1.
What are the key properties of N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide?
N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 657.86 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxopiperazin-2-yl]-2-(4-phenylphenyl)ethyl]-N-(piperidin-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 140518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).