(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

C54H76N7O10+ — CID 163921100

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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide

(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 (PubChem CID 163921100) has the molecular formula C54H76N7O10+ and a molecular weight of 983.24 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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide.

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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide
• PubChem CID: 163921100
• Molecular Formula: C54H76N7O10+
• Molecular Weight: 983.24 g/mol
• Exact Mass: 982.56
• 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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide
• SMILES: CC(=O)CCOCCOCCOCCC(=O)N[C@H](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)C(C)C
• InChI: InChI=1S/C54H75N7O10/c1-40(2)51(59-50(65)25-32-70-34-36-71-35-33-69-31-24-41(3)62)48(63)37-46(15-9-27-57-54(55)68)52(66)58-47-19-16-44(17-20-47)39-60-28-10-12-43(38-60)18-21-49(64)56-26-8-7-11-42-22-29-61(30-23-42)53(67)45-13-5-4-6-14-45/h4-6,10,12-14,16-21,28,38,40,42,46,51H,7-9,11,15,22-27,29-37,39H2,1-3H3,(H5-,55,56,57,58,59,64,65,66,68)/p+1/b21-18+/t46-,51+/m1/s1
• InChIKey: JWENVUGCNGNVCU-NZKPUFKISA-O
• XLogP: 5.40
• TPSA: 228.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.24
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide?

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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide (CID 163921100) 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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide.

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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide?

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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide is CC(=O)CCOCCOCCOCCC(=O)N[C@H](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)C(C)C.

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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide?

The InChIKey is JWENVUGCNGNVCU-NZKPUFKISA-O. The full InChI is InChI=1S/C54H75N7O10/c1-40(2)51(59-50(65)25-32-70-34-36-71-35-33-69-31-24-41(3)62)48(63)37-46(15-9-27-57-54(55)68)52(66)58-47-19-16-44(17-20-47)39-60-28-10-12-43(38-60)18-21-49(64)56-26-8-7-11-42-22-29-61(30-23-42)53(67)45-13-5-4-6-14-45/h4-6,10,12-14,16-21,28,38,40,42,46,51H,7-9,11,15,22-27,29-37,39H2,1-3H3,(H5-,55,56,57,58,59,64,65,66,68)/p+1/b21-18+/t46-,51+/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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide?

(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 has a molecular weight of 983.24 g/mol, XLogP of 5.40, 33 rotatable bonds, 5 hydrogen bond donors, and 10 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]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]heptanamide is sourced from PubChem (CID 163921100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).