(3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione

C98H182N4O8 — CID 101215929

IUPAC(3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCOC(C[C@]1(Cc2ccc(C[C@@]3(CC(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)NC(=O)[C@H](C(C)C)NC3=O)cc2)NC(=O)[C@H](C(C)C)NC1=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C98H182N4O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-107-89(108-78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2)83-97(95(105)99-91(85(5)6)93(103)101-97)81-87-73-75-88(76-74-87)82-98(96(106)100-92(86(7)8)94(104)102-98)84-90(109-79-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)110-80-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h73-76,85-86,89-92H,9-72,77-84H2,1-8H3,(H,99,105)(H,100,106)(H,101,103)(H,102,104)/t91-,92-,97-,98-/m0/s1
InChIKeyRPUPGUYIEUOYIK-KGEDHKIBSA-N
MW1544.55 g/mol
LogP27.34
Rot. Bonds82

About (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione

(3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 101215929) has the molecular formula C98H182N4O8 and a molecular weight of 1544.55 g/mol. Its IUPAC name is (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione
PubChem CID101215929
Molecular FormulaC98H182N4O8
Molecular Weight1544.55 g/mol
Exact Mass1543.40
IUPAC Name(3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCOC(C[C@]1(Cc2ccc(C[C@@]3(CC(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)NC(=O)[C@H](C(C)C)NC3=O)cc2)NC(=O)[C@H](C(C)C)NC1=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C98H182N4O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-107-89(108-78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2)83-97(95(105)99-91(85(5)6)93(103)101-97)81-87-73-75-88(76-74-87)82-98(96(106)100-92(86(7)8)94(104)102-98)84-90(109-79-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)110-80-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h73-76,85-86,89-92H,9-72,77-84H2,1-8H3,(H,99,105)(H,100,106)(H,101,103)(H,102,104)/t91-,92-,97-,98-/m0/s1
InChIKeyRPUPGUYIEUOYIK-KGEDHKIBSA-N
XLogP27.34
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds82
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001544.55
LogP ≤ 527.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

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CID 104687527
N-[[4-(hexoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 63492309
1-hexoxy-4-pentylbenzene
CID 54277450
3,3-dihexadecoxypropanoic acid
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1-nonoxy-4-propylbenzene
CID 118632119
octyl 4-butylbenzoate
CID 518663

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione (CID 101215929) is (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione is CCCCCCCCCCCCCCCCCCOC(C[C@]1(Cc2ccc(C[C@@]3(CC(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)NC(=O)[C@H](C(C)C)NC3=O)cc2)NC(=O)[C@H](C(C)C)NC1=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is RPUPGUYIEUOYIK-KGEDHKIBSA-N. The full InChI is InChI=1S/C98H182N4O8/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77-107-89(108-78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2)83-97(95(105)99-91(85(5)6)93(103)101-97)81-87-73-75-88(76-74-87)82-98(96(106)100-92(86(7)8)94(104)102-98)84-90(109-79-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)110-80-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h73-76,85-86,89-92H,9-72,77-84H2,1-8H3,(H,99,105)(H,100,106)(H,101,103)(H,102,104)/t91-,92-,97-,98-/m0/s1.
What are the key properties of (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione?
(3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 1544.55 g/mol, XLogP of 27.34, 82 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(2,2-dioctadecoxyethyl)-3-[[4-[[(2S,5S)-2-(2,2-dioctadecoxyethyl)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]phenyl]methyl]-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 101215929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).