[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid

C24H40FN7O3 — CID 66936278

IUPAC[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid
SMILESCc1nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c(F)c(N2CCC[C@H]2CN(C)C(C)C)n1
InChIInChI=1S/C24H40FN7O3/c1-15(2)31(4)14-19-10-7-11-32(19)22-20(25)21(27-16(3)28-22)29-30-23(33)18(13-26-24(34)35)12-17-8-5-6-9-17/h15,17-19,26H,5-14H2,1-4H3,(H,30,33)(H,34,35)(H,27,28,29)/t18-,19+/m1/s1
InChIKeySTUPCNJRJMZDMP-MOPGFXCFSA-N
MW493.63 g/mol
LogP3.14
Rot. Bonds11

About [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid

[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid (PubChem CID 66936278) has the molecular formula C24H40FN7O3 and a molecular weight of 493.63 g/mol. Its IUPAC name is [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid
PubChem CID66936278
Molecular FormulaC24H40FN7O3
Molecular Weight493.63 g/mol
Exact Mass493.32
IUPAC Name[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid
SMILESCc1nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c(F)c(N2CCC[C@H]2CN(C)C(C)C)n1
InChIInChI=1S/C24H40FN7O3/c1-15(2)31(4)14-19-10-7-11-32(19)22-20(25)21(27-16(3)28-22)29-30-23(33)18(13-26-24(34)35)12-17-8-5-6-9-17/h15,17-19,26H,5-14H2,1-4H3,(H,30,33)(H,34,35)(H,27,28,29)/t18-,19+/m1/s1
InChIKeySTUPCNJRJMZDMP-MOPGFXCFSA-N
XLogP3.14
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid?
The IUPAC name of [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid (CID 66936278) is [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid is Cc1nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c(F)c(N2CCC[C@H]2CN(C)C(C)C)n1.
What is the InChIKey of [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid?
The InChIKey is STUPCNJRJMZDMP-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H40FN7O3/c1-15(2)31(4)14-19-10-7-11-32(19)22-20(25)21(27-16(3)28-22)29-30-23(33)18(13-26-24(34)35)12-17-8-5-6-9-17/h15,17-19,26H,5-14H2,1-4H3,(H,30,33)(H,34,35)(H,27,28,29)/t18-,19+/m1/s1.
What are the key properties of [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid?
[(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid has a molecular weight of 493.63 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(cyclopentylmethyl)-3-[2-[5-fluoro-2-methyl-6-[(2S)-2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 66936278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).