methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate

C27H36FN5O5 — CID 154618274

IUPACmethyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)OC
InChIInChI=1S/C27H36FN5O5/c1-4-23(34)30-21(27(37)38-3)16-17-11-12-20(19(28)15-17)31-26(36)24(18-9-7-6-8-10-18)32-25(35)22-13-14-29-33(22)5-2/h11-15,18,21,24H,4-10,16H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t21-,24+/m1/s1
InChIKeyKPWXOACZXRVDFO-QPPBQGQZSA-N
MW529.61 g/mol
LogP2.97
Rot. Bonds11

About methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate

methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate (PubChem CID 154618274) has the molecular formula C27H36FN5O5 and a molecular weight of 529.61 g/mol. Its IUPAC name is methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
PubChem CID154618274
Molecular FormulaC27H36FN5O5
Molecular Weight529.61 g/mol
Exact Mass529.27
IUPAC Namemethyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)OC
InChIInChI=1S/C27H36FN5O5/c1-4-23(34)30-21(27(37)38-3)16-17-11-12-20(19(28)15-17)31-26(36)24(18-9-7-6-8-10-18)32-25(35)22-13-14-29-33(22)5-2/h11-15,18,21,24H,4-10,16H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t21-,24+/m1/s1
InChIKeyKPWXOACZXRVDFO-QPPBQGQZSA-N
XLogP2.97
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate?
The IUPAC name of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate (CID 154618274) is methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate?
The InChIKey is KPWXOACZXRVDFO-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H36FN5O5/c1-4-23(34)30-21(27(37)38-3)16-17-11-12-20(19(28)15-17)31-26(36)24(18-9-7-6-8-10-18)32-25(35)22-13-14-29-33(22)5-2/h11-15,18,21,24H,4-10,16H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t21-,24+/m1/s1.
What are the key properties of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate?
methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate has a molecular weight of 529.61 g/mol, XLogP of 2.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate is sourced from PubChem (CID 154618274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).