1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide

C40H56N10O4 — CID 10439997

IUPAC1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide
SMILESCC(C)CCN1C=C(C=C1C(=O)NCCC2=NCCCN2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC5=NCCCN5)CCC(C)C
InChIInChI=1S/C40H56N10O4/c1-27(2)13-21-49-25-31(23-33(49)39(53)45-19-11-35-41-15-5-16-42-35)47-37(51)29-7-9-30(10-8-29)38(52)48-32-24-34(50(26-32)22-14-28(3)4)40(54)46-20-12-36-43-17-6-18-44-36/h7-10,23-28H,5-6,11-22H2,1-4H3,(H,41,42)(H,43,44)(H,45,53)(H,46,54)(H,47,51)(H,48,52)
InChIKeySFMLAJZCJMTHDP-UHFFFAOYSA-N
MW740.90 g/mol
LogP2.10
Rot. Bonds18

About 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide (PubChem CID 10439997) has the molecular formula C40H56N10O4 and a molecular weight of 740.90 g/mol. Its IUPAC name is 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide
PubChem CID10439997
Molecular FormulaC40H56N10O4
Molecular Weight740.90 g/mol
Exact Mass740.45
IUPAC Name1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide
SMILESCC(C)CCN1C=C(C=C1C(=O)NCCC2=NCCCN2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC5=NCCCN5)CCC(C)C
InChIInChI=1S/C40H56N10O4/c1-27(2)13-21-49-25-31(23-33(49)39(53)45-19-11-35-41-15-5-16-42-35)47-37(51)29-7-9-30(10-8-29)38(52)48-32-24-34(50(26-32)22-14-28(3)4)40(54)46-20-12-36-43-17-6-18-44-36/h7-10,23-28H,5-6,11-22H2,1-4H3,(H,41,42)(H,43,44)(H,45,53)(H,46,54)(H,47,51)(H,48,52)
InChIKeySFMLAJZCJMTHDP-UHFFFAOYSA-N
XLogP2.10
TPSA175.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity1220

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide (CID 10439997) is 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide is CC(C)CCN1C=C(C=C1C(=O)NCCC2=NCCCN2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC5=NCCCN5)CCC(C)C.
What is the InChIKey of 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is SFMLAJZCJMTHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N10O4/c1-27(2)13-21-49-25-31(23-33(49)39(53)45-19-11-35-41-15-5-16-42-35)47-37(51)29-7-9-30(10-8-29)38(52)48-32-24-34(50(26-32)22-14-28(3)4)40(54)46-20-12-36-43-17-6-18-44-36/h7-10,23-28H,5-6,11-22H2,1-4H3,(H,41,42)(H,43,44)(H,45,53)(H,46,54)(H,47,51)(H,48,52).
What are the key properties of 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 740.90 g/mol, XLogP of 2.10, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[1-(3-methylbutyl)-5-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethylcarbamoyl]pyrrol-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 10439997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).