[3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C43H54FN7O12 — CID 123923734

IUPAC[3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)C(NC(=O)CCCCCn1c(O)cc(C2=CC(=O)N(OC(=O)CCCCCN3C(=O)C=CC3=O)C2=O)c1O)C(F)=CC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C43H54FN7O12/c1-26(2)39(32(44)22-28(10-9-19-46-43(45)62)40(59)47-29-15-13-27(25-52)14-16-29)48-33(53)11-5-3-8-21-50-36(56)23-30(41(50)60)31-24-37(57)51(42(31)61)63-38(58)12-6-4-7-20-49-34(54)17-18-35(49)55/h13-18,22-24,26,28,39,52,56,60H,3-12,19-21,25H2,1-2H3,(H,47,59)(H,48,53)(H3,45,46,62)
InChIKeyYUONRQJOZDGMAL-UHFFFAOYSA-N
MW879.94 g/mol
LogP3.35
Rot. Bonds25

About [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 123923734) has the molecular formula C43H54FN7O12 and a molecular weight of 879.94 g/mol. Its IUPAC name is [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID123923734
Molecular FormulaC43H54FN7O12
Molecular Weight879.94 g/mol
Exact Mass879.38
IUPAC Name[3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(C)C(NC(=O)CCCCCn1c(O)cc(C2=CC(=O)N(OC(=O)CCCCCN3C(=O)C=CC3=O)C2=O)c1O)C(F)=CC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C43H54FN7O12/c1-26(2)39(32(44)22-28(10-9-19-46-43(45)62)40(59)47-29-15-13-27(25-52)14-16-29)48-33(53)11-5-3-8-21-50-36(56)23-30(41(50)60)31-24-37(57)51(42(31)61)63-38(58)12-6-4-7-20-49-34(54)17-18-35(49)55/h13-18,22-24,26,28,39,52,56,60H,3-12,19-21,25H2,1-2H3,(H,47,59)(H,48,53)(H3,45,46,62)
InChIKeyYUONRQJOZDGMAL-UHFFFAOYSA-N
XLogP3.35
TPSA280.00 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.94
LogP ≤ 53.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 123923734) is [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(C)C(NC(=O)CCCCCn1c(O)cc(C2=CC(=O)N(OC(=O)CCCCCN3C(=O)C=CC3=O)C2=O)c1O)C(F)=CC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is YUONRQJOZDGMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54FN7O12/c1-26(2)39(32(44)22-28(10-9-19-46-43(45)62)40(59)47-29-15-13-27(25-52)14-16-29)48-33(53)11-5-3-8-21-50-36(56)23-30(41(50)60)31-24-37(57)51(42(31)61)63-38(58)12-6-4-7-20-49-34(54)17-18-35(49)55/h13-18,22-24,26,28,39,52,56,60H,3-12,19-21,25H2,1-2H3,(H,47,59)(H,48,53)(H3,45,46,62).
What are the key properties of [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 879.94 g/mol, XLogP of 3.35, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[6-[[9-(carbamoylamino)-4-fluoro-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methylnon-4-en-3-yl]amino]-6-oxohexyl]-2,5-dihydroxypyrrol-3-yl]-2,5-dioxopyrrol-1-yl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 123923734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).