2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C23H32N6O4 — CID 21158716

IUPAC2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1cc(CNC(=O)c2cccn2C(=O)C(CC2CCCCC2)NCC(=O)O)cn1C
InChIInChI=1S/C23H32N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8-9,11,14-15,17,26H,2-4,6-7,10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)
InChIKeyNWTFRWIXCVUIDS-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.69
Rot. Bonds10

About 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 21158716) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
PubChem CID21158716
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1cc(CNC(=O)c2cccn2C(=O)C(CC2CCCCC2)NCC(=O)O)cn1C
InChIInChI=1S/C23H32N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8-9,11,14-15,17,26H,2-4,6-7,10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)
InChIKeyNWTFRWIXCVUIDS-UHFFFAOYSA-N
XLogP1.69
TPSA155.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 21158716) is 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is [H]/N=C(\N)c1cc(CNC(=O)c2cccn2C(=O)C(CC2CCCCC2)NCC(=O)O)cn1C.
What is the InChIKey of 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is NWTFRWIXCVUIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8-9,11,14-15,17,26H,2-4,6-7,10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31).
What are the key properties of 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?
2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 456.55 g/mol, XLogP of 1.69, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(5-carbamimidoyl-1-methylpyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 21158716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).