(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide

C54H70N11O10+ — CID 158651162

IUPAC(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3cccc(-c4n[nH]c5ccc(-c6ncn[nH]6)cc45)c3)CCCCC2)cc1
InChIInChI=1S/C54H69N11O10/c1-37(2)50(60-47(67)19-25-72-28-30-74-31-29-73-26-21-64-48(68)17-18-49(64)69)46(66)34-41(9-7-20-56-54(55)71)53(70)59-42-14-11-38(12-15-42)35-65(22-4-3-5-23-65)24-27-75-43-10-6-8-39(32-43)51-44-33-40(52-57-36-58-63-52)13-16-45(44)61-62-51/h6,8,10-18,32-33,36-37,41,50H,3-5,7,9,19-31,34-35H2,1-2H3,(H6-,55,56,57,58,59,60,61,62,63,67,68,69,70,71)/p+1/t41?,50-/m0/s1
InChIKeyHYAXUAGHTWUOQN-GUJCARCISA-O
MW1033.22 g/mol
LogP5.06
Rot. Bonds31

About (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide (PubChem CID 158651162) has the molecular formula C54H70N11O10+ and a molecular weight of 1033.22 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide.

Molecular Properties

Compound Name(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide
PubChem CID158651162
Molecular FormulaC54H70N11O10+
Molecular Weight1033.22 g/mol
Exact Mass1032.53
IUPAC Name(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3cccc(-c4n[nH]c5ccc(-c6ncn[nH]6)cc45)c3)CCCCC2)cc1
InChIInChI=1S/C54H69N11O10/c1-37(2)50(60-47(67)19-25-72-28-30-74-31-29-73-26-21-64-48(68)17-18-49(64)69)46(66)34-41(9-7-20-56-54(55)71)53(70)59-42-14-11-38(12-15-42)35-65(22-4-3-5-23-65)24-27-75-43-10-6-8-39(32-43)51-44-33-40(52-57-36-58-63-52)13-16-45(44)61-62-51/h6,8,10-18,32-33,36-37,41,50H,3-5,7,9,19-31,34-35H2,1-2H3,(H6-,55,56,57,58,59,60,61,62,63,67,68,69,70,71)/p+1/t41?,50-/m0/s1
InChIKeyHYAXUAGHTWUOQN-GUJCARCISA-O
XLogP5.06
TPSA274.94 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001033.22
LogP ≤ 55.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide?
The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide (CID 158651162) is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide.
What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide?
The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide is CC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(CCOc3cccc(-c4n[nH]c5ccc(-c6ncn[nH]6)cc45)c3)CCCCC2)cc1.
What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide?
The InChIKey is HYAXUAGHTWUOQN-GUJCARCISA-O. The full InChI is InChI=1S/C54H69N11O10/c1-37(2)50(60-47(67)19-25-72-28-30-74-31-29-73-26-21-64-48(68)17-18-49(64)69)46(66)34-41(9-7-20-56-54(55)71)53(70)59-42-14-11-38(12-15-42)35-65(22-4-3-5-23-65)24-27-75-43-10-6-8-39(32-43)51-44-33-40(52-57-36-58-63-52)13-16-45(44)61-62-51/h6,8,10-18,32-33,36-37,41,50H,3-5,7,9,19-31,34-35H2,1-2H3,(H6-,55,56,57,58,59,60,61,62,63,67,68,69,70,71)/p+1/t41?,50-/m0/s1.
What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide?
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide has a molecular weight of 1033.22 g/mol, XLogP of 5.06, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide is sourced from PubChem (CID 158651162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).