tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate

C30H45N5O4 — CID 158803956

IUPACtert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)C[C@H](C#N)Cc1ccc(N2CCN(C(=O)N(C)C)CC2)cc1
InChIInChI=1S/C30H45N5O4/c1-7-24-9-8-14-35(29(38)39-30(2,3)4)27(24)26(36)20-23(21-31)19-22-10-12-25(13-11-22)33-15-17-34(18-16-33)28(37)32(5)6/h10-13,23-24,27H,7-9,14-20H2,1-6H3/t23-,24-,27+/m1/s1
InChIKeyITVKMNXQZYKGHP-OASJLCFRSA-N
MW539.72 g/mol
LogP4.56
Rot. Bonds7

About tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate

tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate (PubChem CID 158803956) has the molecular formula C30H45N5O4 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate
PubChem CID158803956
Molecular FormulaC30H45N5O4
Molecular Weight539.72 g/mol
Exact Mass539.35
IUPAC Nametert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)C[C@H](C#N)Cc1ccc(N2CCN(C(=O)N(C)C)CC2)cc1
InChIInChI=1S/C30H45N5O4/c1-7-24-9-8-14-35(29(38)39-30(2,3)4)27(24)26(36)20-23(21-31)19-22-10-12-25(13-11-22)33-15-17-34(18-16-33)28(37)32(5)6/h10-13,23-24,27H,7-9,14-20H2,1-6H3/t23-,24-,27+/m1/s1
InChIKeyITVKMNXQZYKGHP-OASJLCFRSA-N
XLogP4.56
TPSA97.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate
CID 160707919
tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]piperidine-1-carboxylate
CID 58392900
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
tert-butyl (1R,3S,4S)-3-[(3R)-3-cyano-4-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 149045101
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
tert-butyl 2-[(1S)-1-aminoethyl]-3-ethylpiperidine-1-carboxylate
CID 172559646
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 11037779
tert-butyl (1R,3S,4S)-3-[(3S)-3-cyano-4-[4-(4-cyano-3-fluorophenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158678990
(2S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 57368640
(3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 45358665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate (CID 158803956) is tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate is CC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)C[C@H](C#N)Cc1ccc(N2CCN(C(=O)N(C)C)CC2)cc1.
What is the InChIKey of tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate?
The InChIKey is ITVKMNXQZYKGHP-OASJLCFRSA-N. The full InChI is InChI=1S/C30H45N5O4/c1-7-24-9-8-14-35(29(38)39-30(2,3)4)27(24)26(36)20-23(21-31)19-22-10-12-25(13-11-22)33-15-17-34(18-16-33)28(37)32(5)6/h10-13,23-24,27H,7-9,14-20H2,1-6H3/t23-,24-,27+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate?
tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate has a molecular weight of 539.72 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(3R)-3-cyano-4-[4-[4-(dimethylcarbamoyl)piperazin-1-yl]phenyl]butanoyl]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 158803956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).