3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid

C25H33N5O5S — CID 25154344

IUPAC3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
InChIKeyGZZVZWYVRPVSBJ-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.34
Rot. Bonds11

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

3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid (PubChem CID 25154344) has the molecular formula C25H33N5O5S and a molecular weight of 515.64 g/mol. Its IUPAC name is 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
PubChem CID25154344
Molecular FormulaC25H33N5O5S
Molecular Weight515.64 g/mol
Exact Mass515.22
IUPAC Name3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
InChIKeyGZZVZWYVRPVSBJ-UHFFFAOYSA-N
XLogP3.34
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid (CID 25154344) is 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid is Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The InChIKey is GZZVZWYVRPVSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid has a molecular weight of 515.64 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 25154344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).