(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide

C80H145N9O15 — CID 171591983

IUPAC(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCCOCCCNC(=O)CCCOCCCNC(=O)[C@H](CCC(=O)NCCOCCCC(=O)NCCCOCCCNC(=O)CCCCCCCCCCCCCCC)NC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C80H145N9O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-43-72(91)81-52-37-62-101-64-39-54-83-73(92)44-35-60-100-66-41-56-87-80(99)70(88-77(96)51-67-104-69-58-86-76(95)50-59-89-78(97)48-49-79(89)98)46-47-75(94)85-57-68-103-61-36-45-74(93)84-55-40-65-102-63-38-53-82-71(90)42-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,48-49,70H,3-16,19-47,50-69H2,1-2H3,(H,81,91)(H,82,90)(H,83,92)(H,84,93)(H,85,94)(H,86,95)(H,87,99)(H,88,96)/b18-17-/t70-/m0/s1
InChIKeyYODBAJVMLTYTAM-OHDWKHBISA-N
MW1473.09 g/mol
LogP11.44
Rot. Bonds78

About (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide

(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide (PubChem CID 171591983) has the molecular formula C80H145N9O15 and a molecular weight of 1473.09 g/mol. Its IUPAC name is (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide
PubChem CID171591983
Molecular FormulaC80H145N9O15
Molecular Weight1473.09 g/mol
Exact Mass1472.09
IUPAC Name(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCCOCCCNC(=O)CCCOCCCNC(=O)[C@H](CCC(=O)NCCOCCCC(=O)NCCCOCCCNC(=O)CCCCCCCCCCCCCCC)NC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C80H145N9O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-43-72(91)81-52-37-62-101-64-39-54-83-73(92)44-35-60-100-66-41-56-87-80(99)70(88-77(96)51-67-104-69-58-86-76(95)50-59-89-78(97)48-49-79(89)98)46-47-75(94)85-57-68-103-61-36-45-74(93)84-55-40-65-102-63-38-53-82-71(90)42-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,48-49,70H,3-16,19-47,50-69H2,1-2H3,(H,81,91)(H,82,90)(H,83,92)(H,84,93)(H,85,94)(H,86,95)(H,87,99)(H,88,96)/b18-17-/t70-/m0/s1
InChIKeyYODBAJVMLTYTAM-OHDWKHBISA-N
XLogP11.44
TPSA316.33 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds78
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001473.09
LogP ≤ 511.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide with MolForge

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Related Compounds

18-[[1-carboxy-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]tetradecanoylamino]tetradecanoylamino]tetradecanoylamino]ethoxy]ethoxy]propanoylamino]ethyl]amino]-18-oxooctadecanoic acid
CID 164801996
tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170261737
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-oxo-2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]ethyl]hexanamide
CID 171802235
3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid
CID 158396655
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-9-ethoxy-6-oxononyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 159476519
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-(4-methyl-3-oxopent-4-enyl)hexanamide
CID 171802079
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 172946254
(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N,N'-bis[2-[2-[2-[2-[3-oxo-3-[2-[2-[2-[2-[3-oxo-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 175923577
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 87535640

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide?
The IUPAC name of (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide (CID 171591983) is (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide.
What is the SMILES notation for (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide?
The canonical SMILES for (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCCOCCCNC(=O)CCCOCCCNC(=O)[C@H](CCC(=O)NCCOCCCC(=O)NCCCOCCCNC(=O)CCCCCCCCCCCCCCC)NC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide?
The InChIKey is YODBAJVMLTYTAM-OHDWKHBISA-N. The full InChI is InChI=1S/C80H145N9O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-43-72(91)81-52-37-62-101-64-39-54-83-73(92)44-35-60-100-66-41-56-87-80(99)70(88-77(96)51-67-104-69-58-86-76(95)50-59-89-78(97)48-49-79(89)98)46-47-75(94)85-57-68-103-61-36-45-74(93)84-55-40-65-102-63-38-53-82-71(90)42-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,48-49,70H,3-16,19-47,50-69H2,1-2H3,(H,81,91)(H,82,90)(H,83,92)(H,84,93)(H,85,94)(H,86,95)(H,87,99)(H,88,96)/b18-17-/t70-/m0/s1.
What are the key properties of (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide?
(2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide has a molecular weight of 1473.09 g/mol, XLogP of 11.44, 78 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-N-[3-[4-[3-[3-[[(Z)-docos-13-enoyl]amino]propoxy]propylamino]-4-oxobutoxy]propyl]-N'-[2-[4-[3-[3-(hexadecanoylamino)propoxy]propylamino]-4-oxobutoxy]ethyl]pentanediamide is sourced from PubChem (CID 171591983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).