[6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate

C56H87N5O15 — CID 164969158

IUPAC[6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate
SMILESCCOC(CCCC(=O)OCCCCCC(=O)NC(CCC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)NCCCOCCOC)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)NCCCOCCOC)OCC
InChIInChI=1S/C56H87N5O15/c1-5-74-55(75-6-2)25-16-24-54(68)76-36-15-9-14-23-52(66)59-45(56(69)61-47(42-44-21-12-8-13-22-44)49(63)28-31-51(65)58-33-18-35-73-40-38-71-4)26-29-53(67)60-46(41-43-19-10-7-11-20-43)48(62)27-30-50(64)57-32-17-34-72-39-37-70-3/h7-8,10-13,19-22,45-47,55H,5-6,9,14-18,23-42H2,1-4H3,(H,57,64)(H,58,65)(H,59,66)(H,60,67)(H,61,69)
InChIKeyBKHGYUACJUHTPN-UHFFFAOYSA-N
MW1070.33 g/mol
LogP4.42
Rot. Bonds47

About [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate

[6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate (PubChem CID 164969158) has the molecular formula C56H87N5O15 and a molecular weight of 1070.33 g/mol. Its IUPAC name is [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate.

Molecular Properties

Compound Name[6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate
PubChem CID164969158
Molecular FormulaC56H87N5O15
Molecular Weight1070.33 g/mol
Exact Mass1069.62
IUPAC Name[6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate
SMILESCCOC(CCCC(=O)OCCCCCC(=O)NC(CCC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)NCCCOCCOC)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)NCCCOCCOC)OCC
InChIInChI=1S/C56H87N5O15/c1-5-74-55(75-6-2)25-16-24-54(68)76-36-15-9-14-23-52(66)59-45(56(69)61-47(42-44-21-12-8-13-22-44)49(63)28-31-51(65)58-33-18-35-73-40-38-71-4)26-29-53(67)60-46(41-43-19-10-7-11-20-43)48(62)27-30-50(64)57-32-17-34-72-39-37-70-3/h7-8,10-13,19-22,45-47,55H,5-6,9,14-18,23-42H2,1-4H3,(H,57,64)(H,58,65)(H,59,66)(H,60,67)(H,61,69)
InChIKeyBKHGYUACJUHTPN-UHFFFAOYSA-N
XLogP4.42
TPSA261.32 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds47
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.33
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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 [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate with MolForge

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Related Compounds

(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2-aminoethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118501832
[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium
CID 101103315
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948
(2S)-2-(hexadecanoylamino)-5-[3-[2-[2-[3-[(5-methyl-4-oxohexanoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 118581132
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754179
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
(2R)-2-amino-N-[4-(2-methoxyethoxy)butyl]-3-phenylpropanamide
CID 103796209
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292

Frequently Asked Questions

What is the IUPAC name of [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate?
The IUPAC name of [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate (CID 164969158) is [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate.
What is the SMILES notation for [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate?
The canonical SMILES for [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate is CCOC(CCCC(=O)OCCCCCC(=O)NC(CCC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)NCCCOCCOC)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)NCCCOCCOC)OCC.
What is the InChIKey of [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate?
The InChIKey is BKHGYUACJUHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H87N5O15/c1-5-74-55(75-6-2)25-16-24-54(68)76-36-15-9-14-23-52(66)59-45(56(69)61-47(42-44-21-12-8-13-22-44)49(63)28-31-51(65)58-33-18-35-73-40-38-71-4)26-29-53(67)60-46(41-43-19-10-7-11-20-43)48(62)27-30-50(64)57-32-17-34-72-39-37-70-3/h7-8,10-13,19-22,45-47,55H,5-6,9,14-18,23-42H2,1-4H3,(H,57,64)(H,58,65)(H,59,66)(H,60,67)(H,61,69).
What are the key properties of [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate?
[6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate has a molecular weight of 1070.33 g/mol, XLogP of 4.42, 47 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1,5-bis[[6-[3-(2-methoxyethoxy)propylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl] 5,5-diethoxypentanoate is sourced from PubChem (CID 164969158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).