2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid

C29H35N5O6S — CID 91228748

IUPAC2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid
SMILESCCCOc1ccc(C#Cc2ccc(N3CCN(N(C(C(=O)O)C(C)C)S(=O)O)CC3)cc2)cc1C(=O)NCC#N
InChIInChI=1S/C29H35N5O6S/c1-4-19-40-26-12-9-23(20-25(26)28(35)31-14-13-30)6-5-22-7-10-24(11-8-22)32-15-17-33(18-16-32)34(41(38)39)27(21(2)3)29(36)37/h7-12,20-21,27H,4,14-19H2,1-3H3,(H,31,35)(H,36,37)(H,38,39)
InChIKeyFNKDONOVNFYOPM-UHFFFAOYSA-N
MW581.70 g/mol
LogP2.71
Rot. Bonds11

About 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid

2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid (PubChem CID 91228748) has the molecular formula C29H35N5O6S and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid
PubChem CID91228748
Molecular FormulaC29H35N5O6S
Molecular Weight581.70 g/mol
Exact Mass581.23
IUPAC Name2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid
SMILESCCCOc1ccc(C#Cc2ccc(N3CCN(N(C(C(=O)O)C(C)C)S(=O)O)CC3)cc2)cc1C(=O)NCC#N
InChIInChI=1S/C29H35N5O6S/c1-4-19-40-26-12-9-23(20-25(26)28(35)31-14-13-30)6-5-22-7-10-24(11-8-22)32-15-17-33(18-16-32)34(41(38)39)27(21(2)3)29(36)37/h7-12,20-21,27H,4,14-19H2,1-3H3,(H,31,35)(H,36,37)(H,38,39)
InChIKeyFNKDONOVNFYOPM-UHFFFAOYSA-N
XLogP2.71
TPSA146.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methylpropoxy)phenyl]ethynyl]phenyl]piperazine
CID 91356386
2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-(2-methoxyethoxy)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfanylamino]-3-methylbutanoic acid;thiohydroxylamine
CID 143664993
(2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 87507669
2-[[4-[4-[2-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-6-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid
CID 91296252
6-[2-[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]piperazin-1-yl]phenyl]ethynyl]-2,4-dioxo-3-phenylmethoxy-1-propylquinazoline
CID 91803019
(2R)-3-methyl-2-[[4-[4-[2-[4-(2-methylpropoxy)-3-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]butanoic acid
CID 68588871
4-[2-[4-(hydrazinecarbonyl)-3-propoxyphenyl]ethynyl]-2-propoxybenzohydrazide
CID 155213251
2-[[4-[4-[2-[4-fluoro-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 68588495
N-[1-(cyanomethylamino)-3-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186725
N-(3-amino-2-methylpropyl)-5-chloro-2-propoxybenzamide;hydrochloride
CID 119996312
5-(cyanomethylsulfamoyl)-2-propoxybenzoic acid
CID 61209613
2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine
CID 57060779

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid (CID 91228748) is 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid is CCCOc1ccc(C#Cc2ccc(N3CCN(N(C(C(=O)O)C(C)C)S(=O)O)CC3)cc2)cc1C(=O)NCC#N.
What is the InChIKey of 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid?
The InChIKey is FNKDONOVNFYOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6S/c1-4-19-40-26-12-9-23(20-25(26)28(35)31-14-13-30)6-5-22-7-10-24(11-8-22)32-15-17-33(18-16-32)34(41(38)39)27(21(2)3)29(36)37/h7-12,20-21,27H,4,14-19H2,1-3H3,(H,31,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid?
2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid has a molecular weight of 581.70 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-propoxyphenyl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]-3-methylbutanoic acid is sourced from PubChem (CID 91228748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).