(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide

C56H75N8O11+ — CID 158220614

IUPAC(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(C(=O)c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C56H74N8O11/c1-41(2)53(61-50(67)25-32-73-34-36-75-37-35-74-33-31-64-51(68)21-22-52(64)69)48(65)38-46(14-8-27-59-56(57)72)54(70)60-47-18-15-44(16-19-47)40-62-28-9-11-43(39-62)17-20-49(66)58-26-7-6-10-42-23-29-63(30-24-42)55(71)45-12-4-3-5-13-45/h3-5,9,11-13,15-22,28,39,41-42,46,53H,6-8,10,14,23-27,29-38,40H2,1-2H3,(H5-,57,58,59,60,61,66,67,70,72)/p+1/b20-17+/t46-,53+/m1/s1
InChIKeyQPJZQLCXAXZMFI-BKZUXOJRSA-O
MW1036.26 g/mol
LogP4.34
Rot. Bonds33

About (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide

(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide (PubChem CID 158220614) has the molecular formula C56H75N8O11+ and a molecular weight of 1036.26 g/mol. Its IUPAC name is (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
PubChem CID158220614
Molecular FormulaC56H75N8O11+
Molecular Weight1036.26 g/mol
Exact Mass1035.55
IUPAC Name(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(C(=O)c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C56H74N8O11/c1-41(2)53(61-50(67)25-32-73-34-36-75-37-35-74-33-31-64-51(68)21-22-52(64)69)48(65)38-46(14-8-27-59-56(57)72)54(70)60-47-18-15-44(16-19-47)40-62-28-9-11-43(39-62)17-20-49(66)58-26-7-6-10-42-23-29-63(30-24-42)55(71)45-12-4-3-5-13-45/h3-5,9,11-13,15-22,28,39,41-42,46,53H,6-8,10,14,23-27,29-38,40H2,1-2H3,(H5-,57,58,59,60,61,66,67,70,72)/p+1/b20-17+/t46-,53+/m1/s1
InChIKeyQPJZQLCXAXZMFI-BKZUXOJRSA-O
XLogP4.34
TPSA248.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.26
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide
CID 163921100
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl N-[(3S,6R)-9-(carbamoylamino)-6-[(4-ethylphenyl)carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 159136029
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
N-[[1-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]pyridin-1-ium-3-yl]methyl]-4-[5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]benzamide
CID 161311683
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907315
(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-(4-ethylphenyl)pentanamide
CID 146507149
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
[(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 163553094
(2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157477217

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?
The IUPAC name of (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide (CID 158220614) is (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide is CC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(C(=O)c4ccccc4)CC3)c2)cc1.
What is the InChIKey of (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?
The InChIKey is QPJZQLCXAXZMFI-BKZUXOJRSA-O. The full InChI is InChI=1S/C56H74N8O11/c1-41(2)53(61-50(67)25-32-73-34-36-75-37-35-74-33-31-64-51(68)21-22-52(64)69)48(65)38-46(14-8-27-59-56(57)72)54(70)60-47-18-15-44(16-19-47)40-62-28-9-11-43(39-62)17-20-49(66)58-26-7-6-10-42-23-29-63(30-24-42)55(71)45-12-4-3-5-13-45/h3-5,9,11-13,15-22,28,39,41-42,46,53H,6-8,10,14,23-27,29-38,40H2,1-2H3,(H5-,57,58,59,60,61,66,67,70,72)/p+1/b20-17+/t46-,53+/m1/s1.
What are the key properties of (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide?
(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide has a molecular weight of 1036.26 g/mol, XLogP of 4.34, 33 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 158220614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).