N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C25H38FN5O3 — CID 154618515

IUPACN-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](N)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C25H38FN5O3/c1-3-22(32)28-21(25(34)31-13-11-30(2)12-14-31)16-17-9-10-20(19(26)15-17)29-24(33)23(27)18-7-5-4-6-8-18/h9-10,15,18,21,23H,3-8,11-14,16,27H2,1-2H3,(H,28,32)(H,29,33)/t21-,23+/m1/s1
InChIKeyBDEKSDZIDAKIQA-GGAORHGYSA-N
MW475.61 g/mol
LogP1.88
Rot. Bonds8

About N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 154618515) has the molecular formula C25H38FN5O3 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
PubChem CID154618515
Molecular FormulaC25H38FN5O3
Molecular Weight475.61 g/mol
Exact Mass475.30
IUPAC NameN-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](N)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C25H38FN5O3/c1-3-22(32)28-21(25(34)31-13-11-30(2)12-14-31)16-17-9-10-20(19(26)15-17)29-24(33)23(27)18-7-5-4-6-8-18/h9-10,15,18,21,23H,3-8,11-14,16,27H2,1-2H3,(H,28,32)(H,29,33)/t21-,23+/m1/s1
InChIKeyBDEKSDZIDAKIQA-GGAORHGYSA-N
XLogP1.88
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 154618377
tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
CID 155024937
(2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide
CID 154677434
N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 163801019
N-[(2R,3S)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618258
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 164828774
N-[3-[4-[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155024996
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618191
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-benzothiophene-3-carboxamide
CID 155035276
5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide
CID 159682375
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155024684
N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024588

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 154618515) is N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](N)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is BDEKSDZIDAKIQA-GGAORHGYSA-N. The full InChI is InChI=1S/C25H38FN5O3/c1-3-22(32)28-21(25(34)31-13-11-30(2)12-14-31)16-17-9-10-20(19(26)15-17)29-24(33)23(27)18-7-5-4-6-8-18/h9-10,15,18,21,23H,3-8,11-14,16,27H2,1-2H3,(H,28,32)(H,29,33)/t21-,23+/m1/s1.
What are the key properties of N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 475.61 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 154618515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).