tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate

C29H41N5O5S — CID 25182930

IUPACtert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate
SMILESCc1cc(S(=O)(=O)NCCC(=O)OC(C)(C)C)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C29H41N5O5S/c1-20-16-23(40(37,38)32-15-14-27(35)39-29(2,3)4)12-13-24(20)33-28(36)25-17-26(31-19-30-25)34(18-21-10-11-21)22-8-6-5-7-9-22/h12-13,16-17,19,21-22,32H,5-11,14-15,18H2,1-4H3,(H,33,36)
InChIKeyWNPOCGJFXFBAEK-UHFFFAOYSA-N
MW571.74 g/mol
LogP4.60
Rot. Bonds11

About tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate

tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate (PubChem CID 25182930) has the molecular formula C29H41N5O5S and a molecular weight of 571.74 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate
PubChem CID25182930
Molecular FormulaC29H41N5O5S
Molecular Weight571.74 g/mol
Exact Mass571.28
IUPAC Nametert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate
SMILESCc1cc(S(=O)(=O)NCCC(=O)OC(C)(C)C)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C29H41N5O5S/c1-20-16-23(40(37,38)32-15-14-27(35)39-29(2,3)4)12-13-24(20)33-28(36)25-17-26(31-19-30-25)34(18-21-10-11-21)22-8-6-5-7-9-22/h12-13,16-17,19,21-22,32H,5-11,14-15,18H2,1-4H3,(H,33,36)
InChIKeyWNPOCGJFXFBAEK-UHFFFAOYSA-N
XLogP4.60
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate?
The IUPAC name of tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate (CID 25182930) is tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate is Cc1cc(S(=O)(=O)NCCC(=O)OC(C)(C)C)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate?
The InChIKey is WNPOCGJFXFBAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O5S/c1-20-16-23(40(37,38)32-15-14-27(35)39-29(2,3)4)12-13-24(20)33-28(36)25-17-26(31-19-30-25)34(18-21-10-11-21)22-8-6-5-7-9-22/h12-13,16-17,19,21-22,32H,5-11,14-15,18H2,1-4H3,(H,33,36).
What are the key properties of tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate?
tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate has a molecular weight of 571.74 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate is sourced from PubChem (CID 25182930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).