benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate

C49H53N5O5 — CID 58941101

IUPACbenzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C1N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@H]1CN(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)C1CCCNC1
InChIInChI=1S/C49H53N5O5/c55-46-45(33-53(47(56)43-16-9-25-50-30-43)31-36-23-26-52(27-24-36)49(58)59-34-37-10-3-1-4-11-37)54(32-35-17-20-41(21-18-35)39-12-5-2-6-13-39)48(57)44(51-46)29-38-19-22-40-14-7-8-15-42(40)28-38/h1-8,10-15,17-22,28,36,43-45,50H,9,16,23-27,29-34H2,(H,51,55)/t43?,44-,45-/m0/s1
InChIKeyROIHAPATYZVQQU-ZXOPEGPHSA-N
MW791.99 g/mol
LogP6.82
Rot. Bonds12

About benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate

benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 58941101) has the molecular formula C49H53N5O5 and a molecular weight of 791.99 g/mol. Its IUPAC name is benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID58941101
Molecular FormulaC49H53N5O5
Molecular Weight791.99 g/mol
Exact Mass791.40
IUPAC Namebenzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C1N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@H]1CN(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)C1CCCNC1
InChIInChI=1S/C49H53N5O5/c55-46-45(33-53(47(56)43-16-9-25-50-30-43)31-36-23-26-52(27-24-36)49(58)59-34-37-10-3-1-4-11-37)54(32-35-17-20-41(21-18-35)39-12-5-2-6-13-39)48(57)44(51-46)29-38-19-22-40-14-7-8-15-42(40)28-38/h1-8,10-15,17-22,28,36,43-45,50H,9,16,23-27,29-34H2,(H,51,55)/t43?,44-,45-/m0/s1
InChIKeyROIHAPATYZVQQU-ZXOPEGPHSA-N
XLogP6.82
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.99
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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
(3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
CID 10075550
(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione
CID 10053508
(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione
CID 10346508
N,N-dibenzylpiperidine-3-carboxamide;hydrochloride
CID 119261732
(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione
CID 10460238
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 81126278
benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate
CID 138977762
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 58941101) is benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate is O=C1N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@H]1CN(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)C1CCCNC1.
What is the InChIKey of benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ROIHAPATYZVQQU-ZXOPEGPHSA-N. The full InChI is InChI=1S/C49H53N5O5/c55-46-45(33-53(47(56)43-16-9-25-50-30-43)31-36-23-26-52(27-24-36)49(58)59-34-37-10-3-1-4-11-37)54(32-35-17-20-41(21-18-35)39-12-5-2-6-13-39)48(57)44(51-46)29-38-19-22-40-14-7-8-15-42(40)28-38/h1-8,10-15,17-22,28,36,43-45,50H,9,16,23-27,29-34H2,(H,51,55)/t43?,44-,45-/m0/s1.
What are the key properties of benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 791.99 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58941101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).