4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid

C23H31N5O5S — CID 46881580

IUPAC4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCCC(=O)O)cc2C)ncn1
InChIInChI=1S/C23H31N5O5S/c1-3-11-28(14-17-6-7-17)21-13-20(24-15-25-21)23(31)27-19-9-8-18(12-16(19)2)34(32,33)26-10-4-5-22(29)30/h8-9,12-13,15,17,26H,3-7,10-11,14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyWALMALUYBLXSCE-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.81
Rot. Bonds13

About 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid

4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid (PubChem CID 46881580) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid
PubChem CID46881580
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC Name4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCCC(=O)O)cc2C)ncn1
InChIInChI=1S/C23H31N5O5S/c1-3-11-28(14-17-6-7-17)21-13-20(24-15-25-21)23(31)27-19-9-8-18(12-16(19)2)34(32,33)26-10-4-5-22(29)30/h8-9,12-13,15,17,26H,3-7,10-11,14H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyWALMALUYBLXSCE-UHFFFAOYSA-N
XLogP2.81
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid (CID 46881580) is 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid is CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCCC(=O)O)cc2C)ncn1.
What is the InChIKey of 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid?
The InChIKey is WALMALUYBLXSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-3-11-28(14-17-6-7-17)21-13-20(24-15-25-21)23(31)27-19-9-8-18(12-16(19)2)34(32,33)26-10-4-5-22(29)30/h8-9,12-13,15,17,26H,3-7,10-11,14H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid?
4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid has a molecular weight of 489.60 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 46881580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).