4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide

C22H32N6O5S — CID 175947396

IUPAC4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(=O)NC1(C(N)=O)CCNCC1
InChIInChI=1S/C22H32N6O5S/c1-15(2)18(19(30)28-22(20(23)31)9-11-24-12-10-22)27-17(29)8-6-4-5-7-16-13-25-21(26-14-16)34(3,32)33/h13-15,18,24H,4,6,8-12H2,1-3H3,(H2,23,31)(H,27,29)(H,28,30)/t18-/m0/s1
InChIKeyVEHLXVKXFBFUKW-SFHVURJKSA-N
MW492.60 g/mol
LogP-0.73
Rot. Bonds9

About 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide

4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide (PubChem CID 175947396) has the molecular formula C22H32N6O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide
PubChem CID175947396
Molecular FormulaC22H32N6O5S
Molecular Weight492.60 g/mol
Exact Mass492.22
IUPAC Name4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide
SMILESCC(C)[C@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(=O)NC1(C(N)=O)CCNCC1
InChIInChI=1S/C22H32N6O5S/c1-15(2)18(19(30)28-22(20(23)31)9-11-24-12-10-22)27-17(29)8-6-4-5-7-16-13-25-21(26-14-16)34(3,32)33/h13-15,18,24H,4,6,8-12H2,1-3H3,(H2,23,31)(H,27,29)(H,28,30)/t18-/m0/s1
InChIKeyVEHLXVKXFBFUKW-SFHVURJKSA-N
XLogP-0.73
TPSA173.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]hexanamide
CID 170604549
(2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide
CID 170274767
(2S)-6-amino-N-[2-(hydroxymethylamino)-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-(2-oxo-1H-pyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
CID 170287588
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[(3S)-3-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]-4-oxo-4-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 176791342
(2S)-2-amino-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-6-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
CID 169323057
(2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
CID 171812070
(2S)-N-(2-cyclopropyl-2-oxoethyl)-2-[[(2S)-2-[6-(2-cyclopropylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-6-(dipropylamino)hexanamide
CID 178047081
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide
CID 174223499
6-(dipropylamino)-N-[2-[3-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
CID 170162827
6-(dipropylamino)-N-[2-[3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propoxymethylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
CID 170163205
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]pentanoyl]amino]-2-methylphenyl]methyl 2,2-dimethylpropanoate
CID 155633740
(2S)-N-[(2S)-6-amino-1-[[2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-11-(2-methylsulfonylpyrimidin-5-yl)-6-oxo-2-propan-2-ylundec-10-ynamide
CID 170279461

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide?
The IUPAC name of 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide (CID 175947396) is 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide?
The canonical SMILES for 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide is CC(C)[C@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(=O)NC1(C(N)=O)CCNCC1.
What is the InChIKey of 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide?
The InChIKey is VEHLXVKXFBFUKW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N6O5S/c1-15(2)18(19(30)28-22(20(23)31)9-11-24-12-10-22)27-17(29)8-6-4-5-7-16-13-25-21(26-14-16)34(3,32)33/h13-15,18,24H,4,6,8-12H2,1-3H3,(H2,23,31)(H,27,29)(H,28,30)/t18-/m0/s1.
What are the key properties of 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide?
4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide has a molecular weight of 492.60 g/mol, XLogP of -0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 175947396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).