3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol

C22H38N4O4 — CID 90920528

IUPAC3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol
SMILESCCC(C)Nc1cc(O)n(CCCC(C)Cn2c(O)cc(NC(C)CC)c2O)c1O
InChIInChI=1S/C22H38N4O4/c1-6-15(4)23-17-11-19(27)25(21(17)29)10-8-9-14(3)13-26-20(28)12-18(22(26)30)24-16(5)7-2/h11-12,14-16,23-24,27-30H,6-10,13H2,1-5H3
InChIKeyKWBDLVSISVXIDZ-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.65
Rot. Bonds12

About 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol

3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol (PubChem CID 90920528) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol
PubChem CID90920528
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol
SMILESCCC(C)Nc1cc(O)n(CCCC(C)Cn2c(O)cc(NC(C)CC)c2O)c1O
InChIInChI=1S/C22H38N4O4/c1-6-15(4)23-17-11-19(27)25(21(17)29)10-8-9-14(3)13-26-20(28)12-18(22(26)30)24-16(5)7-2/h11-12,14-16,23-24,27-30H,6-10,13H2,1-5H3
InChIKeyKWBDLVSISVXIDZ-UHFFFAOYSA-N
XLogP4.65
TPSA114.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 54.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol?
The IUPAC name of 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol (CID 90920528) is 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol.
What is the SMILES notation for 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol?
The canonical SMILES for 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol is CCC(C)Nc1cc(O)n(CCCC(C)Cn2c(O)cc(NC(C)CC)c2O)c1O.
What is the InChIKey of 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol?
The InChIKey is KWBDLVSISVXIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-6-15(4)23-17-11-19(27)25(21(17)29)10-8-9-14(3)13-26-20(28)12-18(22(26)30)24-16(5)7-2/h11-12,14-16,23-24,27-30H,6-10,13H2,1-5H3.
What are the key properties of 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol?
3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol has a molecular weight of 422.57 g/mol, XLogP of 4.65, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-1-[5-[3-(butan-2-ylamino)-2,5-dihydroxypyrrol-1-yl]-4-methylpentyl]pyrrole-2,5-diol is sourced from PubChem (CID 90920528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).