methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate

C25H33F2N5O4 — CID 155055968

IUPACmethyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate
SMILESCN[C@H](Cc1ccc(NC(=O)[C@](C)(NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1)C(=O)OC
InChIInChI=1S/C25H33F2N5O4/c1-24(17-9-12-25(26,27)13-10-17,31-21(33)20-11-14-29-32(20)3)23(35)30-18-7-5-16(6-8-18)15-19(28-2)22(34)36-4/h5-8,11,14,17,19,28H,9-10,12-13,15H2,1-4H3,(H,30,35)(H,31,33)/t19-,24-/m1/s1
InChIKeyBPVMRDMDGOTSMW-NTKDMRAZSA-N
MW505.57 g/mol
LogP2.68
Rot. Bonds9

About methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate

methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate (PubChem CID 155055968) has the molecular formula C25H33F2N5O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate
PubChem CID155055968
Molecular FormulaC25H33F2N5O4
Molecular Weight505.57 g/mol
Exact Mass505.25
IUPAC Namemethyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate
SMILESCN[C@H](Cc1ccc(NC(=O)[C@](C)(NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1)C(=O)OC
InChIInChI=1S/C25H33F2N5O4/c1-24(17-9-12-25(26,27)13-10-17,31-21(33)20-11-14-29-32(20)3)23(35)30-18-7-5-16(6-8-18)15-19(28-2)22(34)36-4/h5-8,11,14,17,19,28H,9-10,12-13,15H2,1-4H3,(H,30,35)(H,31,33)/t19-,24-/m1/s1
InChIKeyBPVMRDMDGOTSMW-NTKDMRAZSA-N
XLogP2.68
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate?
The IUPAC name of methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate (CID 155055968) is methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate is CN[C@H](Cc1ccc(NC(=O)[C@](C)(NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate?
The InChIKey is BPVMRDMDGOTSMW-NTKDMRAZSA-N. The full InChI is InChI=1S/C25H33F2N5O4/c1-24(17-9-12-25(26,27)13-10-17,31-21(33)20-11-14-29-32(20)3)23(35)30-18-7-5-16(6-8-18)15-19(28-2)22(34)36-4/h5-8,11,14,17,19,28H,9-10,12-13,15H2,1-4H3,(H,30,35)(H,31,33)/t19-,24-/m1/s1.
What are the key properties of methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate?
methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate has a molecular weight of 505.57 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-[[(2R)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]phenyl]-2-(methylamino)propanoate is sourced from PubChem (CID 155055968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).